3-[(3-methyl-4-nitroanilino)methyl]benzamide

C15H15N3O3 — CID 60969386

IUPAC3-[(3-methyl-4-nitroanilino)methyl]benzamide
SMILESCc1cc(NCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-10-7-13(5-6-14(10)18(20)21)17-9-11-3-2-4-12(8-11)15(16)19/h2-8,17H,9H2,1H3,(H2,16,19)
InChIKeyDKTOGMNOXNNLFA-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.61
Rot. Bonds5

About 3-[(3-methyl-4-nitroanilino)methyl]benzamide

3-[(3-methyl-4-nitroanilino)methyl]benzamide (PubChem CID 60969386) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[(3-methyl-4-nitroanilino)methyl]benzamide.

Molecular Properties

Compound Name3-[(3-methyl-4-nitroanilino)methyl]benzamide
PubChem CID60969386
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[(3-methyl-4-nitroanilino)methyl]benzamide
SMILESCc1cc(NCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-10-7-13(5-6-14(10)18(20)21)17-9-11-3-2-4-12(8-11)15(16)19/h2-8,17H,9H2,1H3,(H2,16,19)
InChIKeyDKTOGMNOXNNLFA-UHFFFAOYSA-N
XLogP2.61
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.61
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

3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
3-[(4-bromo-3-nitroanilino)methyl]benzamide
CID 79758727
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
3-[(3-bromo-4-methylanilino)methyl]benzamide
CID 55201932
4-[(4-methyl-3-nitrophenyl)methylamino]benzamide
CID 43760410
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-[(2,4,6-trimethylanilino)methyl]benzamide
CID 63276989
3-[(4-tert-butylanilino)methyl]benzamide
CID 28572040
3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
CID 75523656
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
3-[(naphthalen-2-ylamino)methyl]benzamide
CID 43533069

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-nitroanilino)methyl]benzamide?
The IUPAC name of 3-[(3-methyl-4-nitroanilino)methyl]benzamide (CID 60969386) is 3-[(3-methyl-4-nitroanilino)methyl]benzamide.
What is the SMILES notation for 3-[(3-methyl-4-nitroanilino)methyl]benzamide?
The canonical SMILES for 3-[(3-methyl-4-nitroanilino)methyl]benzamide is Cc1cc(NCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-methyl-4-nitroanilino)methyl]benzamide?
The InChIKey is DKTOGMNOXNNLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-7-13(5-6-14(10)18(20)21)17-9-11-3-2-4-12(8-11)15(16)19/h2-8,17H,9H2,1H3,(H2,16,19).
What are the key properties of 3-[(3-methyl-4-nitroanilino)methyl]benzamide?
3-[(3-methyl-4-nitroanilino)methyl]benzamide has a molecular weight of 285.30 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-nitroanilino)methyl]benzamide is sourced from PubChem (CID 60969386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).