N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

C17H19Cl2NS — CID 114865323

IUPACN-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C17H19Cl2NS/c1-2-9-20-11-14-10-16(19)7-8-17(14)21-12-13-3-5-15(18)6-4-13/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeyKKPODQNXKRDLNJ-UHFFFAOYSA-N
MW340.32 g/mol
LogP5.79
Rot. Bonds7

About N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 114865323) has the molecular formula C17H19Cl2NS and a molecular weight of 340.32 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID114865323
Molecular FormulaC17H19Cl2NS
Molecular Weight340.32 g/mol
Exact Mass339.06
IUPAC NameN-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C17H19Cl2NS/c1-2-9-20-11-14-10-16(19)7-8-17(14)21-12-13-3-5-15(18)6-4-13/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeyKKPODQNXKRDLNJ-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
CID 66159130
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114863797
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[[6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114792392
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194
N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 81159837
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114853665
5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 114864204
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 114865323) is N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1SCc1ccc(Cl)cc1.
What is the InChIKey of N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is KKPODQNXKRDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NS/c1-2-9-20-11-14-10-16(19)7-8-17(14)21-12-13-3-5-15(18)6-4-13/h3-8,10,20H,2,9,11-12H2,1H3.
What are the key properties of N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 340.32 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114865323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).