1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine

C17H27N3 — CID 65070389

IUPAC1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine
SMILESCN1CCCC(Nc2cccc(N3CCCC3)c2)CC1
InChIInChI=1S/C17H27N3/c1-19-10-5-7-15(9-13-19)18-16-6-4-8-17(14-16)20-11-2-3-12-20/h4,6,8,14-15,18H,2-3,5,7,9-13H2,1H3
InChIKeyACBZJUHKJCLSTF-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.18
Rot. Bonds3

About 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine

1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine (PubChem CID 65070389) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine
PubChem CID65070389
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine
SMILESCN1CCCC(Nc2cccc(N3CCCC3)c2)CC1
InChIInChI=1S/C17H27N3/c1-19-10-5-7-15(9-13-19)18-16-6-4-8-17(14-16)20-11-2-3-12-20/h4,6,8,14-15,18H,2-3,5,7,9-13H2,1H3
InChIKeyACBZJUHKJCLSTF-UHFFFAOYSA-N
XLogP3.18
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethynylphenyl)-1-methylazepan-4-amine
CID 65071478
4-ethyl-N-(3-pyrrolidin-1-ylphenyl)cycloheptan-1-amine
CID 65083445
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-inden-2-amine
CID 60942193
N-[3-(methoxymethyl)phenyl]-1-methylazepan-4-amine
CID 65070554
N-(3-pyrrolidin-1-ylphenyl)pyrrolidin-3-amine
CID 79730271
methyl N-[3-[(1-methylazepan-4-yl)amino]phenyl]carbamate
CID 65070487
1-N-(3-pyrrolidin-1-ylphenyl)cyclobutane-1,3-diamine
CID 80560827
N-(3-chlorophenyl)-1-methylpiperidin-4-amine
CID 13336311
N-[3-[(1-methylazepan-4-yl)amino]phenyl]propanamide
CID 65071494
1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine
CID 65070438
ethyl 4-[3-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 173102328
1-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]azepan-4-amine
CID 65070382

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine?
The IUPAC name of 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine (CID 65070389) is 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine.
What is the SMILES notation for 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine?
The canonical SMILES for 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine is CN1CCCC(Nc2cccc(N3CCCC3)c2)CC1.
What is the InChIKey of 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine?
The InChIKey is ACBZJUHKJCLSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-19-10-5-7-15(9-13-19)18-16-6-4-8-17(14-16)20-11-2-3-12-20/h4,6,8,14-15,18H,2-3,5,7,9-13H2,1H3.
What are the key properties of 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine?
1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine has a molecular weight of 273.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine is sourced from PubChem (CID 65070389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).