4-[1-(3-bromophenyl)ethylamino]azepan-2-one

C14H19BrN2O — CID 63903898

IUPAC4-[1-(3-bromophenyl)ethylamino]azepan-2-one
SMILESCC(NC1CCCNC(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O/c1-10(11-4-2-5-12(15)8-11)17-13-6-3-7-16-14(18)9-13/h2,4-5,8,10,13,17H,3,6-7,9H2,1H3,(H,16,18)
InChIKeyQRIIXDCTQCZUJA-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.77
Rot. Bonds3

About 4-[1-(3-bromophenyl)ethylamino]azepan-2-one

4-[1-(3-bromophenyl)ethylamino]azepan-2-one (PubChem CID 63903898) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)ethylamino]azepan-2-one
PubChem CID63903898
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-[1-(3-bromophenyl)ethylamino]azepan-2-one
SMILESCC(NC1CCCNC(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O/c1-10(11-4-2-5-12(15)8-11)17-13-6-3-7-16-14(18)9-13/h2,4-5,8,10,13,17H,3,6-7,9H2,1H3,(H,16,18)
InChIKeyQRIIXDCTQCZUJA-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one
CID 81373400
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one
CID 63905225
4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one
CID 81409038
N-[(1R)-1-(3-bromophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448653
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methylsulfonylcyclohexan-1-amine
CID 81381403
N-[1-(3-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43244142
N-[1-(3-bromophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43426726
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[1-(3-bromophenyl)ethyl]-1-methylpiperidin-3-amine
CID 61210641
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
CID 81381561

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)ethylamino]azepan-2-one?
The IUPAC name of 4-[1-(3-bromophenyl)ethylamino]azepan-2-one (CID 63903898) is 4-[1-(3-bromophenyl)ethylamino]azepan-2-one.
What is the SMILES notation for 4-[1-(3-bromophenyl)ethylamino]azepan-2-one?
The canonical SMILES for 4-[1-(3-bromophenyl)ethylamino]azepan-2-one is CC(NC1CCCNC(=O)C1)c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)ethylamino]azepan-2-one?
The InChIKey is QRIIXDCTQCZUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10(11-4-2-5-12(15)8-11)17-13-6-3-7-16-14(18)9-13/h2,4-5,8,10,13,17H,3,6-7,9H2,1H3,(H,16,18).
What are the key properties of 4-[1-(3-bromophenyl)ethylamino]azepan-2-one?
4-[1-(3-bromophenyl)ethylamino]azepan-2-one has a molecular weight of 311.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)ethylamino]azepan-2-one is sourced from PubChem (CID 63903898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).