N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine

C16H17Cl2NS — CID 114864012

IUPACN-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1Sc1ccccc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-2-9-19-11-12-7-8-13(17)10-16(12)20-15-6-4-3-5-14(15)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyHTRMOGBBLWWLRW-UHFFFAOYSA-N
MW326.29 g/mol
LogP5.64
Rot. Bonds6

About N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 114864012) has the molecular formula C16H17Cl2NS and a molecular weight of 326.29 g/mol. Its IUPAC name is N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID114864012
Molecular FormulaC16H17Cl2NS
Molecular Weight326.29 g/mol
Exact Mass325.05
IUPAC NameN-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1Sc1ccccc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-2-9-19-11-12-7-8-13(17)10-16(12)20-15-6-4-3-5-14(15)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyHTRMOGBBLWWLRW-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.29
LogP ≤ 55.64
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-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806289
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 114863981
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301
N-[[2-(2,4-dichlorophenyl)sulfanylphenyl]methyl]-N',N'-dimethylbutane-1,4-diamine
CID 59066651
N-[[2-(2,5-dichlorophenyl)phenyl]methyl]propan-1-amine
CID 63424612
4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 137005050
N-[(4-chloro-2-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864071
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine (CID 114864012) is N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1Sc1ccccc1Cl.
What is the InChIKey of N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is HTRMOGBBLWWLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NS/c1-2-9-19-11-12-7-8-13(17)10-16(12)20-15-6-4-3-5-14(15)18/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 326.29 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 114864012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).