N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

C18H22ClNS — CID 81159837

IUPACN-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SCc2cccc(C)c2)c(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-3-9-20-12-15-7-8-18(17(19)11-15)21-13-16-6-4-5-14(2)10-16/h4-8,10-11,20H,3,9,12-13H2,1-2H3
InChIKeyMFVSAWGYNPUVBM-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.44
Rot. Bonds7

About N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 81159837) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID81159837
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SCc2cccc(C)c2)c(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-3-9-20-12-15-7-8-18(17(19)11-15)21-13-16-6-4-5-14(2)10-16/h4-8,10-11,20H,3,9,12-13H2,1-2H3
InChIKeyMFVSAWGYNPUVBM-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.44
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

1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine
CID 81159544
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
N-[(3-methylphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 29282807
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 114865323
N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809010
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
CID 81159400
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
1-(2-chloro-4-methylphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 106862383

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 81159837) is N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(SCc2cccc(C)c2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is MFVSAWGYNPUVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-3-9-20-12-15-7-8-18(17(19)11-15)21-13-16-6-4-5-14(2)10-16/h4-8,10-11,20H,3,9,12-13H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 81159837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).