3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline

C14H13BrN2O2 — CID 82864429

IUPAC3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C14H13BrN2O2/c1-10-2-4-11(5-3-10)9-16-12-6-7-14(17(18)19)13(15)8-12/h2-8,16H,9H2,1H3
InChIKeyYBGFWMPHCVEMBO-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.28
Rot. Bonds4

About 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline

3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline (PubChem CID 82864429) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
PubChem CID82864429
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C14H13BrN2O2/c1-10-2-4-11(5-3-10)9-16-12-6-7-14(17(18)19)13(15)8-12/h2-8,16H,9H2,1H3
InChIKeyYBGFWMPHCVEMBO-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
CID 82863062
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 82865244
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline (CID 82864429) is 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline is Cc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline?
The InChIKey is YBGFWMPHCVEMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-10-2-4-11(5-3-10)9-16-12-6-7-14(17(18)19)13(15)8-12/h2-8,16H,9H2,1H3.
What are the key properties of 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline?
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline has a molecular weight of 321.17 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 82864429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).