2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide

C16H16BrN3O3 — CID 95288182

IUPAC2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide
SMILESCc1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16BrN3O3/c1-9-6-13(15(18)14(7-9)20(22)23)16(21)19-10(2)11-4-3-5-12(17)8-11/h3-8,10H,18H2,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyNZZMXNXJHOAUSV-JTQLQIEISA-N
MW378.23 g/mol
LogP3.74
Rot. Bonds4

About 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide

2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide (PubChem CID 95288182) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide
PubChem CID95288182
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide
SMILESCc1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16BrN3O3/c1-9-6-13(15(18)14(7-9)20(22)23)16(21)19-10(2)11-4-3-5-12(17)8-11/h3-8,10H,18H2,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyNZZMXNXJHOAUSV-JTQLQIEISA-N
XLogP3.74
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide 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

2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 71861066
5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296176
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 61139612
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 46582103
3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide
CID 81376337
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 107951327
2-bromo-N-[1-(3-bromophenyl)ethyl]-4-chlorobenzamide
CID 107987920

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide (CID 95288182) is 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide is Cc1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide?
The InChIKey is NZZMXNXJHOAUSV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-9-6-13(15(18)14(7-9)20(22)23)16(21)19-10(2)11-4-3-5-12(17)8-11/h3-8,10H,18H2,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide?
2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide has a molecular weight of 378.23 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide is sourced from PubChem (CID 95288182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).