2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine

C17H34N2 — CID 57142636

IUPAC2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@@H]1CCNC
InChIInChI=1S/C17H34N2/c1-4-6-7-8-9-13-19-14-11-17(10-12-18-3)16(5-2)15-19/h5,16-18H,2,4,6-15H2,1,3H3/t16-,17-/m0/s1
InChIKeyXUCLXWHWUHUMKJ-IRXDYDNUSA-N
MW266.47 g/mol
LogP3.69
Rot. Bonds10

About 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine

2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine (PubChem CID 57142636) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine
PubChem CID57142636
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@@H]1CCNC
InChIInChI=1S/C17H34N2/c1-4-6-7-8-9-13-19-14-11-17(10-12-18-3)16(5-2)15-19/h5,16-18H,2,4,6-15H2,1,3H3/t16-,17-/m0/s1
InChIKeyXUCLXWHWUHUMKJ-IRXDYDNUSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5S,6R)-2-deca-3,4,9-trienyl-3,5-dimethyl-6-(2-methylprop-2-enyl)piperidine
CID 134951790
3-Hex-5-enylpiperidine
CID 177853531
3-(2-Fluorobut-3-en-2-yl)piperidine
CID 112564785
3-(2-Fluoropent-4-en-2-yl)piperidine
CID 112564973
3-(1-Fluorobut-3-enyl)piperidine
CID 112565511
4-(2-Fluoropent-4-en-2-yl)piperidine
CID 127016456
2-(3-ethenyl-1-heptylpiperidin-4-yl)-N-methylethanamine
CID 17900720
3,4-Bis(prop-2-enyl)piperidine
CID 21110354
4-But-3-en-2-ylpiperidine
CID 22080932
1-Piperidin-4-YL-but-3-enylamine
CID 44631002
3-Pent-3-enylpiperidine
CID 54539670
2,4-Bis(prop-2-enyl)piperidine
CID 66740818

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine?
The IUPAC name of 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine (CID 57142636) is 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine is C=C[C@H]1CN(CCCCCCC)CC[C@@H]1CCNC.
What is the InChIKey of 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine?
The InChIKey is XUCLXWHWUHUMKJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H34N2/c1-4-6-7-8-9-13-19-14-11-17(10-12-18-3)16(5-2)15-19/h5,16-18H,2,4,6-15H2,1,3H3/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine?
2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine has a molecular weight of 266.47 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 57142636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).