N-[3-(aminomethyl)phenyl]-4-nitrobenzamide

C14H13N3O3 — CID 63254682

IUPACN-[3-(aminomethyl)phenyl]-4-nitrobenzamide
SMILESNCc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13N3O3/c15-9-10-2-1-3-12(8-10)16-14(18)11-4-6-13(7-5-11)17(19)20/h1-8H,9,15H2,(H,16,18)
InChIKeyCOBYDGUEIFOQFL-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.31
Rot. Bonds4

About N-[3-(aminomethyl)phenyl]-4-nitrobenzamide

N-[3-(aminomethyl)phenyl]-4-nitrobenzamide (PubChem CID 63254682) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-4-nitrobenzamide
PubChem CID63254682
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC NameN-[3-(aminomethyl)phenyl]-4-nitrobenzamide
SMILESNCc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13N3O3/c15-9-10-2-1-3-12(8-10)16-14(18)11-4-6-13(7-5-11)17(19)20/h1-8H,9,15H2,(H,16,18)
InChIKeyCOBYDGUEIFOQFL-UHFFFAOYSA-N
XLogP2.31
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.31
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-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
N-[3-(aminomethyl)phenyl]-4-ethylbenzamide
CID 18072148
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-[3-[(4-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 1333464
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 19318403
4-[3-(aminomethyl)phenyl]-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 166392215
N-[3-[3-(aminomethyl)phenyl]phenyl]-4-chlorobenzamide
CID 11396784
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-4-nitrobenzamide (CID 63254682) is N-[3-(aminomethyl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-4-nitrobenzamide is NCc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-4-nitrobenzamide?
The InChIKey is COBYDGUEIFOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-9-10-2-1-3-12(8-10)16-14(18)11-4-6-13(7-5-11)17(19)20/h1-8H,9,15H2,(H,16,18).
What are the key properties of N-[3-(aminomethyl)phenyl]-4-nitrobenzamide?
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide has a molecular weight of 271.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 63254682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).