Standard Compound Records

Database Entry: cq_01665

2D-Structure

3D-Structure

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Basic Information

Name:Phenylethanolamine;2-Amino-1-phenylethanol
Synonyms:Phenylethanolamine;2-Amino-1-phenylethanol;(+-)-Phenylethanolamine;(+-)-alpha-(Aminomethyl)benzenemethanol;(+-)-alpha-Phenylglycinol;(RS)-2-Amino-1-phenylethanol;1477-64-1;1936-63-6;2-Amino-1-phenyl-1-ethanol;2-Hydroxy-2-phenylethylamine;2-Hydroxyphenethylamine;2-Phenyl-2-hydroxyethylamine;4-13-00-01801 (Beilstein Handbook Reference);73-59-6;7568-93-6;BRN 0971222;Benzeneethanamine, beta-hydroxy-;Benzenemethanol, alpha-(aminomethyl)-;Benzenemethanol, alpha-(aminomethyl)- (VAN) (9CI);Benzyl alcohol, alpha-(aminomethyl)-;Benzyl alcohol, alpha-(aminomethyl)- (VAN) (8CI);Benzyl alcohol, alpha-(aminomethyl)-, (+-)-;EINECS 231-469-1;Ethanol, 2-amino-1-phenyl-;Ethylamine, beta-hydroxy-beta-phenyl-;NSC 46837;NSC 5021;PHENYLETHANOLAMINE;Phenethylamine, beta-hydroxy-;Phenylethanolamin;alpha-(Aminomethyl)benzyl alcohol;beta-Hydroxy-beta-phenylethylamine;beta-Hydroxyphenethylamine;beta-Phenethanolamine;dl-1-Phenyl-1-oxy-2-amino-aethan [German];2-amino-1-phenyl-ethanol;HMDB01065;
Molecular Weight:137.17904
Formula:C8H11NO
CAS:1477-64-1;1936-63-6;73-59-6;7568-93-6
Isomeric SMILES:C1=CC=C(C=C1)C(CN)O
Canonical SMILES:C1=CC=C(C=C1)C(CN)O
InChI:InChI=1/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1
Experimental Water Solubility:45.8 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:22 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.31 [Predicted by ALOGPS]; 0.5 [Predicted by PubChem via XLOGP]; -0.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02735
PubChem SID:166740
PubChem CID:1000
ChemIDplus:007568936
CHEBI:16343
HMDB:|HMDB01065|
PDB Component ID:
MetaCyc ID:|PHENYLETHANOLAMINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00438 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01065||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141015,16,411127.5N_AN_A127.3
2C3151114,17,522129.0N_AN_A128.3
3C3161114,18,632129.0N_AN_A128.3
4C3171215,19,744127.0N_AN_A125.8
5C3181216,19,854127.0N_AN_A125.8
6C2201421,13,9,106647.6N_AN_A49.3
7C4191317,18,2177140.5N_AN_A142.9
8C3211520,19,12,118874.8N_AN_A74.2
9N13920,2,399N_AN_AN_AN_A
10O12821,11010N_AN_AN_AN_A
11H9620N_AN_A3.005N_AN_AN_A
12H10620N_AN_A3.255N_AN_AN_A
13H11721N_AN_A4.74N_AN_AN_A
14H4314N_AN_A7.37N_AN_AN_A
15H5415N_AN_A7.25N_AN_AN_A
16H6416N_AN_A7.25N_AN_AN_A
17H7517N_AN_A7.43N_AN_AN_A
18H8518N_AN_A7.43N_AN_AN_A
19H2213N_AN_A2.0N_AN_AN_A
20H3213N_AN_A2.0N_AN_AN_A
21H1112N_AN_A5.17N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01065||

C12N14 Mass data:137.08406398
C13N14 Mass data:145.110902683
C12N15 Mass data:138.081098874
C13N15 Mass data:146.107937576

Miscellanea

Order_Status:DONE
Organism:hsa; human; meta
Location:Fridge C UW Box 3 E5
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: