N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline

C15H15ClN2O3 — CID 104815836

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
SMILESCOc1cccc(Cl)c1CNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H15ClN2O3/c1-10-13(6-4-7-14(10)18(19)20)17-9-11-12(16)5-3-8-15(11)21-2/h3-8,17H,9H2,1-2H3
InChIKeyJYBVSTVIBKBRCR-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.18
Rot. Bonds5

About N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline

N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline (PubChem CID 104815836) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
PubChem CID104815836
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
SMILESCOc1cccc(Cl)c1CNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H15ClN2O3/c1-10-13(6-4-7-14(10)18(19)20)17-9-11-12(16)5-3-8-15(11)21-2/h3-8,17H,9H2,1-2H3
InChIKeyJYBVSTVIBKBRCR-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

N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
CID 104815786
3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103293213
1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032203
5-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103292790
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
CID 133475329
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
N-[(2-chloro-6-methoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 103292899
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 18512135
3-[(2-chloro-6-methoxyphenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 71913623
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazol-4-amine
CID 104954500

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline (CID 104815836) is N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline is COc1cccc(Cl)c1CNc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline?
The InChIKey is JYBVSTVIBKBRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-13(6-4-7-14(10)18(19)20)17-9-11-12(16)5-3-8-15(11)21-2/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline?
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-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 N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 104815836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).