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

C16H17ClN2O2 — CID 104667941

IUPAC5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1ccc(C)c(CNc2cc(Cl)c([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-4-5-11(2)13(6-10)9-18-15-8-14(17)16(19(20)21)7-12(15)3/h4-8,18H,9H2,1-3H3
InChIKeyXWZAXFOPNMZGNQ-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.79
Rot. Bonds4

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

5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline (PubChem CID 104667941) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
PubChem CID104667941
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1ccc(C)c(CNc2cc(Cl)c([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-4-5-11(2)13(6-10)9-18-15-8-14(17)16(19(20)21)7-12(15)3/h4-8,18H,9H2,1-3H3
InChIKeyXWZAXFOPNMZGNQ-UHFFFAOYSA-N
XLogP4.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.79
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

5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 104667898
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555653
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
CID 114556103

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline (CID 104667941) is 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline is Cc1ccc(C)c(CNc2cc(Cl)c([N+](=O)[O-])cc2C)c1.
What is the InChIKey of 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is XWZAXFOPNMZGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-4-5-11(2)13(6-10)9-18-15-8-14(17)16(19(20)21)7-12(15)3/h4-8,18H,9H2,1-3H3.
What are the key properties of 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline?
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 304.78 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 104667941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).