N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline

C13H12ClN3O2 — CID 116650441

IUPACN-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
SMILESNc1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClN3O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8,15H2
InChIKeyIBCITVZPTAOKFF-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.44
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline

N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline (PubChem CID 116650441) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
PubChem CID116650441
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
SMILESNc1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClN3O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8,15H2
InChIKeyIBCITVZPTAOKFF-UHFFFAOYSA-N
XLogP3.44
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline (CID 116650441) is N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline is Nc1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline?
The InChIKey is IBCITVZPTAOKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8,15H2.
What are the key properties of N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline?
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline has a molecular weight of 277.71 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline is sourced from PubChem (CID 116650441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).