5-[(3-bromophenyl)methylamino]-5-oxopentanoate

C12H13BrNO3- — CID 7330207

IUPAC5-[(3-bromophenyl)methylamino]-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c13-10-4-1-3-9(7-10)8-14-11(15)5-2-6-12(16)17/h1,3-4,7H,2,5-6,8H2,(H,14,15)(H,16,17)/p-1
InChIKeyHDQNCIYOTQIECT-UHFFFAOYSA-M
MW299.14 g/mol
LogP0.99
Rot. Bonds6

About 5-[(3-bromophenyl)methylamino]-5-oxopentanoate

5-[(3-bromophenyl)methylamino]-5-oxopentanoate (PubChem CID 7330207) has the molecular formula C12H13BrNO3- and a molecular weight of 299.14 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylamino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylamino]-5-oxopentanoate
PubChem CID7330207
Molecular FormulaC12H13BrNO3-
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name5-[(3-bromophenyl)methylamino]-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c13-10-4-1-3-9(7-10)8-14-11(15)5-2-6-12(16)17/h1,3-4,7H,2,5-6,8H2,(H,14,15)(H,16,17)/p-1
InChIKeyHDQNCIYOTQIECT-UHFFFAOYSA-M
XLogP0.99
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(3-bromophenyl)methylamino]-5-oxopentanoate 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

N-[(3-bromophenyl)methyl]-5-hydroxypentanamide
CID 79209822
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
N-[(3-bromophenyl)methyl]-4-hydroxypentanamide
CID 79192945
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
N-[(3-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78916794
N-[(3-bromophenyl)methyl]-3-thiophen-2-ylpropanamide
CID 52570732
2-amino-N-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]acetamide
CID 61401625
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
2-(3-bromophenyl)acetate
CID 3608673
N-[(3-bromophenyl)methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 55578028
4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylamino]-5-oxopentanoate?
The IUPAC name of 5-[(3-bromophenyl)methylamino]-5-oxopentanoate (CID 7330207) is 5-[(3-bromophenyl)methylamino]-5-oxopentanoate.
What is the SMILES notation for 5-[(3-bromophenyl)methylamino]-5-oxopentanoate?
The canonical SMILES for 5-[(3-bromophenyl)methylamino]-5-oxopentanoate is O=C([O-])CCCC(=O)NCc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)methylamino]-5-oxopentanoate?
The InChIKey is HDQNCIYOTQIECT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14BrNO3/c13-10-4-1-3-9(7-10)8-14-11(15)5-2-6-12(16)17/h1,3-4,7H,2,5-6,8H2,(H,14,15)(H,16,17)/p-1.
What are the key properties of 5-[(3-bromophenyl)methylamino]-5-oxopentanoate?
5-[(3-bromophenyl)methylamino]-5-oxopentanoate has a molecular weight of 299.14 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylamino]-5-oxopentanoate is sourced from PubChem (CID 7330207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).