4-(4-bromo-3,5-dimethylanilino)azepan-2-one

C14H19BrN2O — CID 107573324

IUPAC4-(4-bromo-3,5-dimethylanilino)azepan-2-one
SMILESCc1cc(NC2CCCNC(=O)C2)cc(C)c1Br
InChIInChI=1S/C14H19BrN2O/c1-9-6-12(7-10(2)14(9)15)17-11-4-3-5-16-13(18)8-11/h6-7,11,17H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyLLAVSEKVWJBBGB-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.15
Rot. Bonds2

About 4-(4-bromo-3,5-dimethylanilino)azepan-2-one

4-(4-bromo-3,5-dimethylanilino)azepan-2-one (PubChem CID 107573324) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylanilino)azepan-2-one.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylanilino)azepan-2-one
PubChem CID107573324
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-(4-bromo-3,5-dimethylanilino)azepan-2-one
SMILESCc1cc(NC2CCCNC(=O)C2)cc(C)c1Br
InChIInChI=1S/C14H19BrN2O/c1-9-6-12(7-10(2)14(9)15)17-11-4-3-5-16-13(18)8-11/h6-7,11,17H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyLLAVSEKVWJBBGB-UHFFFAOYSA-N
XLogP3.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluoro-4-methylanilino)azepan-2-one
CID 63904631
4-(3-chloro-5-fluoroanilino)azepan-2-one
CID 107364697
4-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445818
4-(4-bromo-2,6-difluoroanilino)azepan-2-one
CID 65469359
4-(4-propan-2-ylanilino)azepan-2-one
CID 63904819
4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
CID 107336161
4-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one
CID 63903695
4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one
CID 63888509
4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one
CID 63905394
4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one
CID 63888104
4-[(2-methylpyrazol-3-yl)amino]azepan-2-one
CID 63888711
N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine
CID 103582092

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylanilino)azepan-2-one?
The IUPAC name of 4-(4-bromo-3,5-dimethylanilino)azepan-2-one (CID 107573324) is 4-(4-bromo-3,5-dimethylanilino)azepan-2-one.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylanilino)azepan-2-one?
The canonical SMILES for 4-(4-bromo-3,5-dimethylanilino)azepan-2-one is Cc1cc(NC2CCCNC(=O)C2)cc(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylanilino)azepan-2-one?
The InChIKey is LLAVSEKVWJBBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-9-6-12(7-10(2)14(9)15)17-11-4-3-5-16-13(18)8-11/h6-7,11,17H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of 4-(4-bromo-3,5-dimethylanilino)azepan-2-one?
4-(4-bromo-3,5-dimethylanilino)azepan-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylanilino)azepan-2-one is sourced from PubChem (CID 107573324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).