(5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone

C15H20BrNO2 — CID 113241159

IUPAC(5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone
SMILESCOc1ccc(Br)cc1C(=O)N1CCCC(C)CC1
InChIInChI=1S/C15H20BrNO2/c1-11-4-3-8-17(9-7-11)15(18)13-10-12(16)5-6-14(13)19-2/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyYBKNMVCVJFVBMW-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.72
Rot. Bonds2

About (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone

(5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 113241159) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone
PubChem CID113241159
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone
SMILESCOc1ccc(Br)cc1C(=O)N1CCCC(C)CC1
InChIInChI=1S/C15H20BrNO2/c1-11-4-3-8-17(9-7-11)15(18)13-10-12(16)5-6-14(13)19-2/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyYBKNMVCVJFVBMW-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5-bromo-2-methoxyphenyl)-(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

ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
(2-hydroxy-3-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 62045617
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
(5-bromo-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217216
(5-bromo-2-methoxyphenyl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110628740
(2-amino-4-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 115413263
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 21367006
[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
(2-hydroxy-5-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 62045285

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone (CID 113241159) is (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone is COc1ccc(Br)cc1C(=O)N1CCCC(C)CC1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is YBKNMVCVJFVBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11-4-3-8-17(9-7-11)15(18)13-10-12(16)5-6-14(13)19-2/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone?
(5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 326.23 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 113241159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).