1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one

C16H23BrN2O — CID 115557377

IUPAC1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(Cc2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C16H23BrN2O/c1-11(2)13-4-6-16(20)19(8-7-13)10-12-3-5-14(17)15(18)9-12/h3,5,9,11,13H,4,6-8,10,18H2,1-2H3
InChIKeyBMMKFTZOKMLUGT-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.82
Rot. Bonds3

About 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one

1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one (PubChem CID 115557377) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
PubChem CID115557377
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(Cc2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C16H23BrN2O/c1-11(2)13-4-6-16(20)19(8-7-13)10-12-3-5-14(17)15(18)9-12/h3,5,9,11,13H,4,6-8,10,18H2,1-2H3
InChIKeyBMMKFTZOKMLUGT-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one
CID 115557375
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557401
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
CID 115557404
1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 107347703
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde
CID 113372368
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one
CID 65008904
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 115557189
1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
CID 65014455

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one (CID 115557377) is 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one is CC(C)C1CCC(=O)N(Cc2ccc(Br)c(N)c2)CC1.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one?
The InChIKey is BMMKFTZOKMLUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-11(2)13-4-6-16(20)19(8-7-13)10-12-3-5-14(17)15(18)9-12/h3,5,9,11,13H,4,6-8,10,18H2,1-2H3.
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one?
1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one has a molecular weight of 339.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 115557377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).