N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine

C16H15Cl4N — CID 105350036

IUPACN-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C16H15Cl4N/c1-2-5-21-9-11-4-3-10(6-13(11)18)16-14(19)7-12(17)8-15(16)20/h3-4,6-8,21H,2,5,9H2,1H3
InChIKeyCJOSSCNFRDULMC-UHFFFAOYSA-N
MW363.12 g/mol
LogP6.47
Rot. Bonds5

About N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine

N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine (PubChem CID 105350036) has the molecular formula C16H15Cl4N and a molecular weight of 363.12 g/mol. Its IUPAC name is N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
PubChem CID105350036
Molecular FormulaC16H15Cl4N
Molecular Weight363.12 g/mol
Exact Mass361.00
IUPAC NameN-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C16H15Cl4N/c1-2-5-21-9-11-4-3-10(6-13(11)18)16-14(19)7-12(17)8-15(16)20/h3-4,6-8,21H,2,5,9H2,1H3
InChIKeyCJOSSCNFRDULMC-UHFFFAOYSA-N
XLogP6.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.12
LogP ≤ 56.47
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-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350076
N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360597
N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
CID 115504137
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
N-[[2-fluoro-5-(2,4,6-trichlorophenyl)phenyl]methyl]ethanamine
CID 105350026
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
N-[(3,5-dichloro-4-phenylphenyl)methyl]propan-1-amine
CID 134812598
2-[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]acetic acid
CID 134622770
N-[[5-(2,4-dichlorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63428118
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 35697832

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine (CID 105350036) is N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine?
The InChIKey is CJOSSCNFRDULMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl4N/c1-2-5-21-9-11-4-3-10(6-13(11)18)16-14(19)7-12(17)8-15(16)20/h3-4,6-8,21H,2,5,9H2,1H3.
What are the key properties of N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine?
N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine has a molecular weight of 363.12 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 105350036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).