3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine

C13H19Cl2N — CID 106869881

IUPAC3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCc1ccc(CNCC(C)(C)CCl)c(Cl)c1
InChIInChI=1S/C13H19Cl2N/c1-10-4-5-11(12(15)6-10)7-16-9-13(2,3)8-14/h4-6,16H,7-9H2,1-3H3
InChIKeyRNJQETXWLYGRRF-UHFFFAOYSA-N
MW260.21 g/mol
LogP4.00
Rot. Bonds5

About 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine

3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine (PubChem CID 106869881) has the molecular formula C13H19Cl2N and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
PubChem CID106869881
Molecular FormulaC13H19Cl2N
Molecular Weight260.21 g/mol
Exact Mass259.09
IUPAC Name3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCc1ccc(CNCC(C)(C)CCl)c(Cl)c1
InChIInChI=1S/C13H19Cl2N/c1-10-4-5-11(12(15)6-10)7-16-9-13(2,3)8-14/h4-6,16H,7-9H2,1-3H3
InChIKeyRNJQETXWLYGRRF-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106862762
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol
CID 106862763
2-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256109
4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708043
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
4-[(2,4-dichlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708139
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-chloro-4-methylphenyl)methanamine
CID 106869882
N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106862000
N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
CID 106861235
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine (CID 106869881) is 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine is Cc1ccc(CNCC(C)(C)CCl)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is RNJQETXWLYGRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N/c1-10-4-5-11(12(15)6-10)7-16-9-13(2,3)8-14/h4-6,16H,7-9H2,1-3H3.
What are the key properties of 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine?
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 260.21 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 106869881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).