N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline

C14H12BrClN2O3 — CID 60791546

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc([N+](=O)[O-])cc2Br)cc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-21-14-5-3-10(6-13(14)16)17-8-9-2-4-11(18(19)20)7-12(9)15/h2-7,17H,8H2,1H3
InChIKeyOVGGHFURVIJNSH-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.63
Rot. Bonds5

About N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline

N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline (PubChem CID 60791546) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline
PubChem CID60791546
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc([N+](=O)[O-])cc2Br)cc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-21-14-5-3-10(6-13(14)16)17-8-9-2-4-11(18(19)20)7-12(9)15/h2-7,17H,8H2,1H3
InChIKeyOVGGHFURVIJNSH-UHFFFAOYSA-N
XLogP4.63
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline 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

3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
CID 62302200

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline (CID 60791546) is N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline is COc1ccc(NCc2ccc([N+](=O)[O-])cc2Br)cc1Cl.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline?
The InChIKey is OVGGHFURVIJNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-21-14-5-3-10(6-13(14)16)17-8-9-2-4-11(18(19)20)7-12(9)15/h2-7,17H,8H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline?
N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline has a molecular weight of 371.62 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline is sourced from PubChem (CID 60791546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).