2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline

C15H15ClN2O2 — CID 43785643

IUPAC2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
SMILESCc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1C
InChIInChI=1S/C15H15ClN2O2/c1-10-3-4-12(7-11(10)2)9-17-15-8-13(18(19)20)5-6-14(15)16/h3-8,17H,9H2,1-2H3
InChIKeyJXISTIRJTQSDQR-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.48
Rot. Bonds4

About 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline

2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline (PubChem CID 43785643) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
PubChem CID43785643
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
SMILESCc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1C
InChIInChI=1S/C15H15ClN2O2/c1-10-3-4-12(7-11(10)2)9-17-15-8-13(18(19)20)5-6-14(15)16/h3-8,17H,9H2,1-2H3
InChIKeyJXISTIRJTQSDQR-UHFFFAOYSA-N
XLogP4.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.48
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-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
2-chloro-5-nitro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050855
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline (CID 43785643) is 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline is Cc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1C.
What is the InChIKey of 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline?
The InChIKey is JXISTIRJTQSDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10-3-4-12(7-11(10)2)9-17-15-8-13(18(19)20)5-6-14(15)16/h3-8,17H,9H2,1-2H3.
What are the key properties of 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline?
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline has a molecular weight of 290.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 43785643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).