N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline

C15H15ClN2O2 — CID 81301563

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
SMILESCc1ccc(C)c(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O2/c1-10-3-4-11(2)14(7-10)17-9-12-5-6-13(16)15(8-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyKKUHQBVZCODGSB-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.48
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline

N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline (PubChem CID 81301563) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
PubChem CID81301563
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
SMILESCc1ccc(C)c(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O2/c1-10-3-4-11(2)14(7-10)17-9-12-5-6-13(16)15(8-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyKKUHQBVZCODGSB-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-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
CID 91674479
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 81296433
2-chloro-5-fluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107527402
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
CID 107635221

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline (CID 81301563) is N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline is Cc1ccc(C)c(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline?
The InChIKey is KKUHQBVZCODGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10-3-4-11(2)14(7-10)17-9-12-5-6-13(16)15(8-12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline?
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline 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 N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline is sourced from PubChem (CID 81301563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).