6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one

C16H23BrN2O — CID 105411529

IUPAC6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one
SMILESCCCN1C(=O)CCCC(N)C1c1ccc(C)c(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-3-9-19-15(20)6-4-5-14(18)16(19)12-8-7-11(2)13(17)10-12/h7-8,10,14,16H,3-6,9,18H2,1-2H3
InChIKeyJKNGDMJCPCTFGC-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.55
Rot. Bonds3

About 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one

6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one (PubChem CID 105411529) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one.

Molecular Properties

Compound Name6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one
PubChem CID105411529
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one
SMILESCCCN1C(=O)CCCC(N)C1c1ccc(C)c(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-3-9-19-15(20)6-4-5-14(18)16(19)12-8-7-11(2)13(17)10-12/h7-8,10,14,16H,3-6,9,18H2,1-2H3
InChIKeyJKNGDMJCPCTFGC-UHFFFAOYSA-N
XLogP3.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one 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

6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
CID 106818668
6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one
CID 66480106
5-amino-6-(4-bromo-5-methylthiophen-2-yl)-1-propylpiperidin-2-one
CID 102844670
6-amino-7-(4-cyclopropylphenyl)-1-ethylazepan-2-one
CID 79978466
6-amino-7-(2-ethylpyrazol-3-yl)-1-propylazepan-2-one
CID 114557788
6-amino-1-ethyl-7-(1-propylpyrazol-4-yl)azepan-2-one
CID 103573255
5-amino-6-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-2-one
CID 81441259
2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine
CID 105411556
6-amino-7-(3-ethylimidazol-4-yl)-1-propylazepan-2-one
CID 66133666
2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-amine
CID 66478713
6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one
CID 66159957
5-amino-1-butyl-6-(4-chlorophenyl)piperidin-2-one
CID 82193409

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one?
The IUPAC name of 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one (CID 105411529) is 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one.
What is the SMILES notation for 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one?
The canonical SMILES for 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one is CCCN1C(=O)CCCC(N)C1c1ccc(C)c(Br)c1.
What is the InChIKey of 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one?
The InChIKey is JKNGDMJCPCTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-3-9-19-15(20)6-4-5-14(18)16(19)12-8-7-11(2)13(17)10-12/h7-8,10,14,16H,3-6,9,18H2,1-2H3.
What are the key properties of 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one?
6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one has a molecular weight of 339.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one is sourced from PubChem (CID 105411529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).