N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine

C16H24ClNS — CID 81159400

IUPACN-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(SC2CCCCC2)c(Cl)c1
InChIInChI=1S/C16H24ClNS/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h8-9,11,14,18H,2-7,10,12H2,1H3
InChIKeyURIFAXXYSBCUSK-UHFFFAOYSA-N
MW297.90 g/mol
LogP5.26
Rot. Bonds6

About N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine

N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 81159400) has the molecular formula C16H24ClNS and a molecular weight of 297.90 g/mol. Its IUPAC name is N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
PubChem CID81159400
Molecular FormulaC16H24ClNS
Molecular Weight297.90 g/mol
Exact Mass297.13
IUPAC NameN-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(SC2CCCCC2)c(Cl)c1
InChIInChI=1S/C16H24ClNS/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h8-9,11,14,18H,2-7,10,12H2,1H3
InChIKeyURIFAXXYSBCUSK-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.90
LogP ≤ 55.26
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-[(3-chloro-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63499759
N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine
CID 63808662
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
CID 63807884
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine
CID 82753054
N-[(4-cyclopentylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63814069
N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 81159837
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine (CID 81159400) is N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine is CCCNCc1ccc(SC2CCCCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is URIFAXXYSBCUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNS/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h8-9,11,14,18H,2-7,10,12H2,1H3.
What are the key properties of N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine?
N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 297.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 81159400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).