4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide

C14H12ClN3O3 — CID 3609422

IUPAC4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O3/c15-11-4-1-9(2-5-11)8-17-12-6-3-10(14(16)19)7-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19)
InChIKeyOWLCWKKFYMLQLT-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.96
Rot. Bonds5

About 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide

4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide (PubChem CID 3609422) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
PubChem CID3609422
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O3/c15-11-4-1-9(2-5-11)8-17-12-6-3-10(14(16)19)7-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19)
InChIKeyOWLCWKKFYMLQLT-UHFFFAOYSA-N
XLogP2.96
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
CID 55829238

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide (CID 3609422) is 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide is NC(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide?
The InChIKey is OWLCWKKFYMLQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-11-4-1-9(2-5-11)8-17-12-6-3-10(14(16)19)7-13(12)18(20)21/h1-7,17H,8H2,(H2,16,19).
What are the key properties of 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide?
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide has a molecular weight of 305.72 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide is sourced from PubChem (CID 3609422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).