N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine

C16H16Cl3N — CID 105350076

IUPACN-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(-c2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl3N/c1-2-6-20-10-11-4-3-5-12(7-11)16-14(18)8-13(17)9-15(16)19/h3-5,7-9,20H,2,6,10H2,1H3
InChIKeyUYXKLGUQKRXGEV-UHFFFAOYSA-N
MW328.67 g/mol
LogP5.81
Rot. Bonds5

About N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine

N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine (PubChem CID 105350076) has the molecular formula C16H16Cl3N and a molecular weight of 328.67 g/mol. Its IUPAC name is N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
PubChem CID105350076
Molecular FormulaC16H16Cl3N
Molecular Weight328.67 g/mol
Exact Mass327.03
IUPAC NameN-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(-c2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl3N/c1-2-6-20-10-11-4-3-5-12(7-11)16-14(18)8-13(17)9-15(16)19/h3-5,7-9,20H,2,6,10H2,1H3
InChIKeyUYXKLGUQKRXGEV-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.67
LogP ≤ 55.81
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-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine
CID 63424827
N-[[3-(2,4,6-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 63424520
N-[(3,5-dichloro-4-phenylphenyl)methyl]propan-1-amine
CID 134812598
N-[[3-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360611
N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350036
N-[[3-(2,3-dimethylphenyl)phenyl]methyl]propan-1-amine
CID 63424448
N-[[3-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 65125794
N-[[4-(3-propylphenyl)phenyl]methyl]propan-1-amine
CID 116545296
3-(propylaminomethyl)phenol
CID 10725714
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
N-[[3-(2,3-dihydro-1H-inden-5-yl)phenyl]methyl]propan-1-amine
CID 63428115
N-[[3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 54911743

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine (CID 105350076) is N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(-c2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine?
The InChIKey is UYXKLGUQKRXGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N/c1-2-6-20-10-11-4-3-5-12(7-11)16-14(18)8-13(17)9-15(16)19/h3-5,7-9,20H,2,6,10H2,1H3.
What are the key properties of N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine?
N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine has a molecular weight of 328.67 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 105350076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).