N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine

C17H19Cl2N — CID 115504137

IUPACN-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C17H19Cl2N/c1-3-8-20-11-14-6-7-15(18)10-16(14)13-5-4-12(2)17(19)9-13/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyPRINCIZOCVABTF-UHFFFAOYSA-N
MW308.25 g/mol
LogP5.47
Rot. Bonds5

About N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine (PubChem CID 115504137) has the molecular formula C17H19Cl2N and a molecular weight of 308.25 g/mol. Its IUPAC name is N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
PubChem CID115504137
Molecular FormulaC17H19Cl2N
Molecular Weight308.25 g/mol
Exact Mass307.09
IUPAC NameN-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C17H19Cl2N/c1-3-8-20-11-14-6-7-15(18)10-16(14)13-5-4-12(2)17(19)9-13/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyPRINCIZOCVABTF-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.25
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350036
N-[[2-(2,5-dichlorophenyl)phenyl]methyl]propan-1-amine
CID 63424612
N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395768
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[4-chloro-2-(3,4-diethylphenyl)phenyl]methyl]ethanamine
CID 115482556
N-[[4-(3-chloro-4-methylphenyl)-2-fluorophenyl]methyl]ethanamine
CID 115504105
N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66161087
N-[[5-(2,4-dichlorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63428118
N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
CID 66159130
N-[[2-fluoro-5-(2,4,5-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 64984782
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
N-[[4-chloro-2-(3-methoxypyrazin-2-yl)phenyl]methyl]propan-1-amine
CID 104516244

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine (CID 115504137) is N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1-c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine?
The InChIKey is PRINCIZOCVABTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N/c1-3-8-20-11-14-6-7-15(18)10-16(14)13-5-4-12(2)17(19)9-13/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine has a molecular weight of 308.25 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115504137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).