2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine

C16H26N2 — CID 60751882

IUPAC2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
SMILESCc1ccccc1CNCCN1CCCCCC1
InChIInChI=1S/C16H26N2/c1-15-8-4-5-9-16(15)14-17-10-13-18-11-6-2-3-7-12-18/h4-5,8-9,17H,2-3,6-7,10-14H2,1H3
InChIKeyFAPPJBZQTVACMR-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.96
Rot. Bonds5

About 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine

2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine (PubChem CID 60751882) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
PubChem CID60751882
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
SMILESCc1ccccc1CNCCN1CCCCCC1
InChIInChI=1S/C16H26N2/c1-15-8-4-5-9-16(15)14-17-10-13-18-11-6-2-3-7-12-18/h4-5,8-9,17H,2-3,6-7,10-14H2,1H3
InChIKeyFAPPJBZQTVACMR-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.96
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

N-[(2-methylphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 2968793
N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 112699271
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 113406182
2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60697098
2-piperidin-1-yl-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 60760080
2-[(2-pyrrolidin-1-ylethylamino)methyl]benzamide
CID 55097569
2-methyl-N-[(2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54893415
N-[(2-methylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6456981
2-(azepan-1-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62475138
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-piperidin-1-ylethanamine
CID 54976929

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine (CID 60751882) is 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine is Cc1ccccc1CNCCN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine?
The InChIKey is FAPPJBZQTVACMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-15-8-4-5-9-16(15)14-17-10-13-18-11-6-2-3-7-12-18/h4-5,8-9,17H,2-3,6-7,10-14H2,1H3.
What are the key properties of 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine?
2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine has a molecular weight of 246.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 60751882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).