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

C17H20ClNS — CID 63805959

IUPACN-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2ccccc2Cl)cc1
InChIInChI=1S/C17H20ClNS/c1-13(2)11-19-12-14-7-9-15(10-8-14)20-17-6-4-3-5-16(17)18/h3-10,13,19H,11-12H2,1-2H3
InChIKeyOCOSYJUWUVJVJB-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.24
Rot. Bonds6

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

N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63805959) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63805959
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC NameN-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2ccccc2Cl)cc1
InChIInChI=1S/C17H20ClNS/c1-13(2)11-19-12-14-7-9-15(10-8-14)20-17-6-4-3-5-16(17)18/h3-10,13,19H,11-12H2,1-2H3
InChIKeyOCOSYJUWUVJVJB-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(2-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63808350
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806826
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63806489
2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107783303
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 4725253
1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine
CID 43286279
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579
N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 55240767
N-[[2-(4-methoxyphenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63804403

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (CID 63805959) is N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Sc2ccccc2Cl)cc1.
What is the InChIKey of N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OCOSYJUWUVJVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-13(2)11-19-12-14-7-9-15(10-8-14)20-17-6-4-3-5-16(17)18/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 305.87 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63805959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).