Standard Compound Records

Database Entry: cq_11162

2D-Structure

3D-Structure

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Basic Information

Name:2-ETHYLPIPERIDINE
Synonyms:2-ETHYLPIPERIDINE;(2S)-2-ethylpiperidine
Molecular Weight:113.2007
Formula:C7H15N
CAS:
Isomeric SMILES:CC[C@H]1CCCCN1
Canonical SMILES:CCC1CCCCN1
InChI:InChI=1/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:3.75 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.08 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|2EP|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_ethylpiperidine|

NMR related

MMCD Experimental_NMR: expnmr_00727 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N16923,18,188N_AN_AN_AN_A
2C3231616,22,19,157760.2N_AN_AN_A
3C2221523,21,13,145533.7N_AN_AN_A
4C2211422,20,11,123323.3N_AN_AN_A
5C2201321,18,9,104428.4N_AN_AN_A
6C2181116,20,5,66646.1N_AN_AN_A
7C2191223,17,7,82227.8N_AN_AN_A
8C1171019,2,3,4119.3N_AN_AN_A
9H1116N_AN_A2.0N_AN_AN_A
10H15823N_AN_A2.73N_AN_AN_A
11H13722N_AN_A1.335N_AN_AN_A
12H14722N_AN_A1.585N_AN_AN_A
13H11621N_AN_A1.45N_AN_AN_A
14H12621N_AN_A1.55N_AN_AN_A
15H9520N_AN_A1.485N_AN_AN_A
16H10520N_AN_A1.515N_AN_AN_A
17H5318N_AN_A2.69N_AN_AN_A
18H6318N_AN_A2.79N_AN_AN_A
19H7419N_AN_A1.41N_AN_AN_A
20H8419N_AN_A1.41N_AN_AN_A
21H2217N_AN_A0.96N_AN_AN_A
22H3217N_AN_A0.96N_AN_AN_A
23H4217N_AN_A0.96N_AN_AN_A

Mass Spectra related

C12N14 Mass data:113.120449487
C13N14 Mass data:120.143933351
C12N15 Mass data:114.11748438
C13N15 Mass data:121.140968245

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: