3-(azepan-1-yl)-N-benzylbutan-1-amine

C17H28N2 — CID 91402380

IUPAC3-(azepan-1-yl)-N-benzylbutan-1-amine
SMILESCC(CCNCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C17H28N2/c1-16(19-13-7-2-3-8-14-19)11-12-18-15-17-9-5-4-6-10-17/h4-6,9-10,16,18H,2-3,7-8,11-15H2,1H3
InChIKeyHPQDHTOTFLCBHI-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.43
Rot. Bonds6

About 3-(azepan-1-yl)-N-benzylbutan-1-amine

3-(azepan-1-yl)-N-benzylbutan-1-amine (PubChem CID 91402380) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-benzylbutan-1-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-benzylbutan-1-amine
PubChem CID91402380
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-(azepan-1-yl)-N-benzylbutan-1-amine
SMILESCC(CCNCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C17H28N2/c1-16(19-13-7-2-3-8-14-19)11-12-18-15-17-9-5-4-6-10-17/h4-6,9-10,16,18H,2-3,7-8,11-15H2,1H3
InChIKeyHPQDHTOTFLCBHI-UHFFFAOYSA-N
XLogP3.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-2-piperidin-1-ylpropan-1-amine
CID 92753834
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
3-piperidin-1-yl-N-propylbutan-1-amine
CID 62425080
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 54899450
3-(azocan-1-yl)-N-propan-2-ylbutan-1-amine
CID 62418445
2-[4-[(2-piperidin-1-ylpropylamino)methyl]phenyl]acetic acid
CID 103246515
N-benzyl-2-(4-methylpiperidin-1-yl)propan-1-amine
CID 18804080
N-[(3,4-dimethylphenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 54899736
N-[2-(azocan-1-yl)propyl]aniline
CID 62558695
3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine
CID 83962751
3-(4-phenylpiperazin-1-yl)-N-propan-2-ylbutan-1-amine
CID 62425822
N-benzyl-6-piperidin-1-ylhexan-1-amine
CID 54404338

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-benzylbutan-1-amine?
The IUPAC name of 3-(azepan-1-yl)-N-benzylbutan-1-amine (CID 91402380) is 3-(azepan-1-yl)-N-benzylbutan-1-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-benzylbutan-1-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-benzylbutan-1-amine is CC(CCNCc1ccccc1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-N-benzylbutan-1-amine?
The InChIKey is HPQDHTOTFLCBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-16(19-13-7-2-3-8-14-19)11-12-18-15-17-9-5-4-6-10-17/h4-6,9-10,16,18H,2-3,7-8,11-15H2,1H3.
What are the key properties of 3-(azepan-1-yl)-N-benzylbutan-1-amine?
3-(azepan-1-yl)-N-benzylbutan-1-amine has a molecular weight of 260.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-benzylbutan-1-amine is sourced from PubChem (CID 91402380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).