1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone

C15H21BrN2O — CID 28572456

IUPAC1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
SMILESCc1cc(Br)ccc1NCC(=O)N1CCCCCC1
InChIInChI=1S/C15H21BrN2O/c1-12-10-13(16)6-7-14(12)17-11-15(19)18-8-4-2-3-5-9-18/h6-7,10,17H,2-5,8-9,11H2,1H3
InChIKeyOAPHPVPKDYZKBC-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.57
Rot. Bonds3

About 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone

1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone (PubChem CID 28572456) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
PubChem CID28572456
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
SMILESCc1cc(Br)ccc1NCC(=O)N1CCCCCC1
InChIInChI=1S/C15H21BrN2O/c1-12-10-13(16)6-7-14(12)17-11-15(19)18-8-4-2-3-5-9-18/h6-7,10,17H,2-5,8-9,11H2,1H3
InChIKeyOAPHPVPKDYZKBC-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734
2-(4-bromo-2-methylanilino)-N-propan-2-ylacetamide
CID 28572367
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
2-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113255900
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
CID 107573726
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone
CID 103721440

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone (CID 28572456) is 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone is Cc1cc(Br)ccc1NCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone?
The InChIKey is OAPHPVPKDYZKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-12-10-13(16)6-7-14(12)17-11-15(19)18-8-4-2-3-5-9-18/h6-7,10,17H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone?
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone has a molecular weight of 325.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone is sourced from PubChem (CID 28572456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).