2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline

C14H12BrClN2O2 — CID 63490140

IUPAC2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C14H12BrClN2O2/c1-9-2-5-14(12(15)6-9)17-8-10-3-4-11(18(19)20)7-13(10)16/h2-7,17H,8H2,1H3
InChIKeyCZUYIGQPWMXALW-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.93
Rot. Bonds4

About 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline

2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline (PubChem CID 63490140) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
PubChem CID63490140
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C14H12BrClN2O2/c1-9-2-5-14(12(15)6-9)17-8-10-3-4-11(18(19)20)7-13(10)16/h2-7,17H,8H2,1H3
InChIKeyCZUYIGQPWMXALW-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

2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63488167
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
2-bromo-N-[(2-chloro-6-nitrophenyl)methyl]-4-methylaniline
CID 63746450
2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
CID 107611307
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline (CID 63490140) is 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(NCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is CZUYIGQPWMXALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-9-2-5-14(12(15)6-9)17-8-10-3-4-11(18(19)20)7-13(10)16/h2-7,17H,8H2,1H3.
What are the key properties of 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline?
2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline 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 2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 63490140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).