N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline

C14H12BrClN2O3 — CID 107268109

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NCc2cc(Br)ccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-21-14-7-11(3-4-12(14)16)17-8-9-6-10(15)2-5-13(9)18(19)20/h2-7,17H,8H2,1H3
InChIKeyFDXIPSUPPHZXLD-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.63
Rot. Bonds5

About N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline

N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline (PubChem CID 107268109) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
PubChem CID107268109
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NCc2cc(Br)ccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-21-14-7-11(3-4-12(14)16)17-8-9-6-10(15)2-5-13(9)18(19)20/h2-7,17H,8H2,1H3
InChIKeyFDXIPSUPPHZXLD-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-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

4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838325
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline
CID 60791546
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline (CID 107268109) is N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline is COc1cc(NCc2cc(Br)ccc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline?
The InChIKey is FDXIPSUPPHZXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-21-14-7-11(3-4-12(14)16)17-8-9-6-10(15)2-5-13(9)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline?
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-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-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline is sourced from PubChem (CID 107268109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).