N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine

C15H23BrN2 — CID 107172110

IUPACN-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine
SMILESCC(c1cccc(Br)c1)N(C)C1CCCNCC1
InChIInChI=1S/C15H23BrN2/c1-12(13-5-3-6-14(16)11-13)18(2)15-7-4-9-17-10-8-15/h3,5-6,11-12,15,17H,4,7-10H2,1-2H3
InChIKeyXRQHSKZBQSHJGV-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.58
Rot. Bonds3

About N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine

N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine (PubChem CID 107172110) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine
PubChem CID107172110
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC NameN-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine
SMILESCC(c1cccc(Br)c1)N(C)C1CCCNCC1
InChIInChI=1S/C15H23BrN2/c1-12(13-5-3-6-14(16)11-13)18(2)15-7-4-9-17-10-8-15/h3,5-6,11-12,15,17H,4,7-10H2,1-2H3
InChIKeyXRQHSKZBQSHJGV-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172117
N-[1-(3-bromophenyl)ethyl]-N-ethylpiperidin-3-amine
CID 63643987
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine
CID 107172067
N-[1-(4-bromophenyl)ethyl]-N-methylpiperidin-3-amine
CID 63641916
N-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-amine
CID 63297008
N-methyl-N-[1-(2,4,6-trimethylphenyl)ethyl]azepan-4-amine
CID 107172122
N-methyl-N-[(1R)-1-phenylethyl]cyclohexanamine
CID 68742462
N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172162
2-[azepan-4-yl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 104979514
1-(3-bromophenyl)-N,N-dimethyl-1-pyrrolidin-3-ylmethanamine
CID 116906440
1-(3-bromophenyl)-2-[methyl(piperidin-4-yl)amino]ethanone
CID 62031890
N-[1-(3-chlorophenyl)ethyl]-N-methylazetidin-3-amine
CID 62979516

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine (CID 107172110) is N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine is CC(c1cccc(Br)c1)N(C)C1CCCNCC1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine?
The InChIKey is XRQHSKZBQSHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12(13-5-3-6-14(16)11-13)18(2)15-7-4-9-17-10-8-15/h3,5-6,11-12,15,17H,4,7-10H2,1-2H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine?
N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine has a molecular weight of 311.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine is sourced from PubChem (CID 107172110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).