N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline

C15H15ClN2O2 — CID 63746799

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2c(Cl)cccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H15ClN2O2/c1-10-6-7-12(8-11(10)2)17-9-13-14(16)4-3-5-15(13)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyXPWUIQNSLMGPFY-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.48
Rot. Bonds4

About N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline

N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline (PubChem CID 63746799) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline
PubChem CID63746799
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2c(Cl)cccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H15ClN2O2/c1-10-6-7-12(8-11(10)2)17-9-13-14(16)4-3-5-15(13)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyXPWUIQNSLMGPFY-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

N-[(2-chloro-6-nitrophenyl)methyl]-3-fluoro-4-methylaniline
CID 63745960
2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
CID 63746639
N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 63745620
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
2-bromo-N-[(2-chloro-6-nitrophenyl)methyl]-4-methylaniline
CID 63746450
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(2-chloro-6-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358443
5-bromo-2-chloro-N-[(2-chloro-6-nitrophenyl)methyl]aniline
CID 63745465
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline (CID 63746799) is N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline is Cc1ccc(NCc2c(Cl)cccc2[N+](=O)[O-])cc1C.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline?
The InChIKey is XPWUIQNSLMGPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10-6-7-12(8-11(10)2)17-9-13-14(16)4-3-5-15(13)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline?
N-[(2-chloro-6-nitrophenyl)methyl]-3,4-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-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline is sourced from PubChem (CID 63746799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).