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

C14H12BrClN2O2 — CID 105401197

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1Br
InChIInChI=1S/C14H12BrClN2O2/c1-9-2-3-10(6-12(9)15)8-17-14-5-4-11(18(19)20)7-13(14)16/h2-7,17H,8H2,1H3
InChIKeyYPIZSROQKSZAIG-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.93
Rot. Bonds4

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

N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline (PubChem CID 105401197) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
PubChem CID105401197
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1Br
InChIInChI=1S/C14H12BrClN2O2/c1-9-2-3-10(6-12(9)15)8-17-14-5-4-11(18(19)20)7-13(14)16/h2-7,17H,8H2,1H3
InChIKeyYPIZSROQKSZAIG-UHFFFAOYSA-N
XLogP4.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.93
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

2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 107740595
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 105401243
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17057015

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline (CID 105401197) is N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline is Cc1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline?
The InChIKey is YPIZSROQKSZAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-9-2-3-10(6-12(9)15)8-17-14-5-4-11(18(19)20)7-13(14)16/h2-7,17H,8H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline?
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline has a molecular weight of 355.62 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline is sourced from PubChem (CID 105401197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).