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

C14H12Cl2N2O2 — CID 107634704

IUPAC2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
SMILESCc1ccc(Cl)c(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-9-2-4-11(15)13(6-9)17-8-10-3-5-12(16)14(7-10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyIHUJIKCAGHGGCF-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.82
Rot. Bonds4

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

2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline (PubChem CID 107634704) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
PubChem CID107634704
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
SMILESCc1ccc(Cl)c(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-9-2-4-11(15)13(6-9)17-8-10-3-5-12(16)14(7-10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyIHUJIKCAGHGGCF-UHFFFAOYSA-N
XLogP4.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.82
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

N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
2-chloro-5-fluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107527402
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 81296433
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline
CID 107630959
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
2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline?
The IUPAC name of 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline (CID 107634704) is 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline.
What is the SMILES notation for 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline?
The canonical SMILES for 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline is Cc1ccc(Cl)c(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline?
The InChIKey is IHUJIKCAGHGGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-9-2-4-11(15)13(6-9)17-8-10-3-5-12(16)14(7-10)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline?
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline has a molecular weight of 311.17 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline is sourced from PubChem (CID 107634704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).