1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine

C18H30N2 — CID 79560959

IUPAC1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine
SMILESCc1ccc(C(C)NC(C)CC2CCCCCN2)cc1
InChIInChI=1S/C18H30N2/c1-14-8-10-17(11-9-14)16(3)20-15(2)13-18-7-5-4-6-12-19-18/h8-11,15-16,18-20H,4-7,12-13H2,1-3H3
InChIKeyYREGRSJNBNHETA-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.96
Rot. Bonds5

About 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine

1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine (PubChem CID 79560959) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine
PubChem CID79560959
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine
SMILESCc1ccc(C(C)NC(C)CC2CCCCCN2)cc1
InChIInChI=1S/C18H30N2/c1-14-8-10-17(11-9-14)16(3)20-15(2)13-18-7-5-4-6-12-19-18/h8-11,15-16,18-20H,4-7,12-13H2,1-3H3
InChIKeyYREGRSJNBNHETA-UHFFFAOYSA-N
XLogP3.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-2-yl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-2-amine
CID 81356229
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-piperidin-2-ylpropan-2-amine
CID 81348101
1-piperidin-2-yl-N-[(1R)-1-pyridin-4-ylethyl]propan-2-amine
CID 81405627
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 81352833
N-[1-(4-ethylphenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79541259
N-[1-(3,4-difluorophenyl)ethyl]-1-piperidin-2-ylpropan-2-amine
CID 79548685
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 81371157
1-(azepan-2-yl)-N-[1-(2-methylphenyl)ethyl]propan-2-amine
CID 79553763
1-(azepan-2-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propan-2-amine
CID 81373374
N-[(4-methylphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79548722
N-[1-(2,4-dimethylphenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79541870
1-(azepan-2-yl)-N-[1-(furan-2-yl)ethyl]propan-2-amine
CID 79560545

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine?
The IUPAC name of 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine (CID 79560959) is 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine.
What is the SMILES notation for 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine?
The canonical SMILES for 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine is Cc1ccc(C(C)NC(C)CC2CCCCCN2)cc1.
What is the InChIKey of 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine?
The InChIKey is YREGRSJNBNHETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-14-8-10-17(11-9-14)16(3)20-15(2)13-18-7-5-4-6-12-19-18/h8-11,15-16,18-20H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine?
1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine has a molecular weight of 274.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine is sourced from PubChem (CID 79560959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).