2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline

C15H15ClN2O3 — CID 43785645

IUPAC2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
SMILESCOc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1C
InChIInChI=1S/C15H15ClN2O3/c1-10-7-11(3-6-15(10)21-2)9-17-14-8-12(18(19)20)4-5-13(14)16/h3-8,17H,9H2,1-2H3
InChIKeyWJHFTGJCKCADEJ-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.18
Rot. Bonds5

About 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline

2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline (PubChem CID 43785645) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
PubChem CID43785645
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
SMILESCOc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1C
InChIInChI=1S/C15H15ClN2O3/c1-10-7-11(3-6-15(10)21-2)9-17-14-8-12(18(19)20)4-5-13(14)16/h3-8,17H,9H2,1-2H3
InChIKeyWJHFTGJCKCADEJ-UHFFFAOYSA-N
XLogP4.18
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.18
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'}

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Related Compounds

2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline (CID 43785645) is 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline is COc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1C.
What is the InChIKey of 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline?
The InChIKey is WJHFTGJCKCADEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-7-11(3-6-15(10)21-2)9-17-14-8-12(18(19)20)4-5-13(14)16/h3-8,17H,9H2,1-2H3.
What are the key properties of 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline?
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline has a molecular weight of 306.75 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 43785645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).