3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline

C14H13N3O4 — CID 60876177

IUPAC3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
SMILESCc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-10-8-12(4-7-14(10)17(20)21)15-9-11-2-5-13(6-3-11)16(18)19/h2-8,15H,9H2,1H3
InChIKeyWDUNYWBOJGEKBQ-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.42
Rot. Bonds5

About 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline

3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 60876177) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
PubChem CID60876177
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
SMILESCc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-10-8-12(4-7-14(10)17(20)21)15-9-11-2-5-13(6-3-11)16(18)19/h2-8,15H,9H2,1H3
InChIKeyWDUNYWBOJGEKBQ-UHFFFAOYSA-N
XLogP3.42
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
N-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-4-nitroaniline
CID 47279209
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
CID 103203197
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline (CID 60876177) is 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline is Cc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is WDUNYWBOJGEKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-10-8-12(4-7-14(10)17(20)21)15-9-11-2-5-13(6-3-11)16(18)19/h2-8,15H,9H2,1H3.
What are the key properties of 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline?
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 287.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 60876177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).