4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline

C14H13BrN2O2 — CID 24902963

IUPAC4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
SMILESCc1cccc(CNc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O2/c1-10-3-2-4-11(7-10)9-16-13-6-5-12(15)8-14(13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyKULJWMNIZFDSHN-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.28
Rot. Bonds4

About 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline

4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline (PubChem CID 24902963) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
PubChem CID24902963
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
SMILESCc1cccc(CNc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O2/c1-10-3-2-4-11(7-10)9-16-13-6-5-12(15)8-14(13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyKULJWMNIZFDSHN-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'}

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Related Compounds

4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide
CID 112840986
2-[3-[(4-bromo-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312469
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
CID 61401634

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline (CID 24902963) is 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline is Cc1cccc(CNc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline?
The InChIKey is KULJWMNIZFDSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-10-3-2-4-11(7-10)9-16-13-6-5-12(15)8-14(13)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline?
4-bromo-N-[(3-methylphenyl)methyl]-2-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 4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 24902963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).