N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide

C15H15N3O3 — CID 116649925

IUPACN-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2ccc(N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-10-3-2-4-13(14(10)18(20)21)15(19)17-9-11-5-7-12(16)8-6-11/h2-8H,9,16H2,1H3,(H,17,19)
InChIKeySKZBTCFXAWFJKU-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.42
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide

N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide (PubChem CID 116649925) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
PubChem CID116649925
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2ccc(N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-10-3-2-4-13(14(10)18(20)21)15(19)17-9-11-5-7-12(16)8-6-11/h2-8H,9,16H2,1H3,(H,17,19)
InChIKeySKZBTCFXAWFJKU-UHFFFAOYSA-N
XLogP2.42
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-2-hydroxy-3-methylbenzamide
CID 60891251
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
N-[(4-aminophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481324
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 36543738
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
CID 79531428
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methyl-2-nitrobenzamide
CID 27865742
N-[(4-aminophenyl)methyl]-3-chloro-2-methylbenzamide
CID 110484084
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide (CID 116649925) is N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCc2ccc(N)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide?
The InChIKey is SKZBTCFXAWFJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-3-2-4-13(14(10)18(20)21)15(19)17-9-11-5-7-12(16)8-6-11/h2-8H,9,16H2,1H3,(H,17,19).
What are the key properties of N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide?
N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide has a molecular weight of 285.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 116649925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).