N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline

C14H13ClN2O2 — CID 43349332

IUPACN-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2/c1-10-2-7-13(14(8-10)17(18)19)16-9-11-3-5-12(15)6-4-11/h2-8,16H,9H2,1H3
InChIKeyPLKKMASVPDSNIS-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.17
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline

N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline (PubChem CID 43349332) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
PubChem CID43349332
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC NameN-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2/c1-10-2-7-13(14(8-10)17(18)19)16-9-11-3-5-12(15)6-4-11/h2-8,16H,9H2,1H3
InChIKeyPLKKMASVPDSNIS-UHFFFAOYSA-N
XLogP4.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.17
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

N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrole-2,5-diol
CID 91898509
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
N-[(4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
CID 28879315
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline (CID 43349332) is N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline is Cc1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline?
The InChIKey is PLKKMASVPDSNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-10-2-7-13(14(8-10)17(18)19)16-9-11-3-5-12(15)6-4-11/h2-8,16H,9H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline?
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline has a molecular weight of 276.72 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 43349332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).