3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline

C15H15ClN2O3 — CID 81146123

IUPAC3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
SMILESCOc1cc(CNc2cccc(Cl)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-10-14(16)4-3-5-15(10)17-9-11-6-12(18(19)20)8-13(7-11)21-2/h3-8,17H,9H2,1-2H3
InChIKeyWCAXPYVNYOFEIF-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.18
Rot. Bonds5

About 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline

3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline (PubChem CID 81146123) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
PubChem CID81146123
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
SMILESCOc1cc(CNc2cccc(Cl)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-10-14(16)4-3-5-15(10)17-9-11-6-12(18(19)20)8-13(7-11)21-2/h3-8,17H,9H2,1-2H3
InChIKeyWCAXPYVNYOFEIF-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

2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
CID 81145796
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107635886
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
N-(3-chloro-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865374

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline (CID 81146123) is 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline is COc1cc(CNc2cccc(Cl)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline?
The InChIKey is WCAXPYVNYOFEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-14(16)4-3-5-15(10)17-9-11-6-12(18(19)20)8-13(7-11)21-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline?
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline 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 3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline is sourced from PubChem (CID 81146123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).