(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone

C14H17BrClNO — CID 107988267

IUPAC(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C14H17BrClNO/c1-10-3-2-7-17(8-6-10)14(18)12-5-4-11(16)9-13(12)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyIXUYZQNQAVRXBV-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.36
Rot. Bonds1

About (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone

(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 107988267) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
PubChem CID107988267
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C14H17BrClNO/c1-10-3-2-7-17(8-6-10)14(18)12-5-4-11(16)9-13(12)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyIXUYZQNQAVRXBV-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107988289
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
[2,5-dibromo-4-(4-methylpiperidine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 30478701
(2-amino-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16772124
1-(2-bromo-4-chlorobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107992513
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 103807096
(2-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765515
(5-chloro-2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 18108514
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119592450
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone (CID 107988267) is (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ccc(Cl)cc2Br)CC1.
What is the InChIKey of (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is IXUYZQNQAVRXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-3-2-7-17(8-6-10)14(18)12-5-4-11(16)9-13(12)15/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone?
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 330.65 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107988267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).