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

C15H21BrN2O — CID 115557375

IUPAC1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one
SMILESCCC1CCC(=O)N(Cc2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C15H21BrN2O/c1-2-11-4-6-15(19)18(8-7-11)10-12-3-5-13(16)14(17)9-12/h3,5,9,11H,2,4,6-8,10,17H2,1H3
InChIKeyOQQDPBHCEYWWMM-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.57
Rot. Bonds3

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

1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one (PubChem CID 115557375) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one
PubChem CID115557375
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one
SMILESCCC1CCC(=O)N(Cc2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C15H21BrN2O/c1-2-11-4-6-15(19)18(8-7-11)10-12-3-5-13(16)14(17)9-12/h3,5,9,11H,2,4,6-8,10,17H2,1H3
InChIKeyOQQDPBHCEYWWMM-UHFFFAOYSA-N
XLogP3.57
TPSA46.33 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

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 115557377
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
CID 115557404
4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid
CID 106698866
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557401
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one
CID 65326420
1-[(2R)-2-aminopropyl]-5-ethylazepan-2-one
CID 103934825
4-[(4-ethylpiperidin-1-yl)methyl]-2-methylaniline
CID 61421994
2-bromo-4-[(4-ethylpiperidin-1-yl)methyl]phenol
CID 82985669
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-[(6-amino-2-pyridinyl)methyl]-5-propylazepan-2-one
CID 79232942

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one (CID 115557375) is 1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one is CCC1CCC(=O)N(Cc2ccc(Br)c(N)c2)CC1.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one?
The InChIKey is OQQDPBHCEYWWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-2-11-4-6-15(19)18(8-7-11)10-12-3-5-13(16)14(17)9-12/h3,5,9,11H,2,4,6-8,10,17H2,1H3.
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one?
1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one 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-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one is sourced from PubChem (CID 115557375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).