N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine

C17H20ClNS — CID 63806775

IUPACN-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(Sc2ccc(Cl)cc2)ccc1CNC(C)C
InChIInChI=1S/C17H20ClNS/c1-12(2)19-11-14-4-7-17(10-13(14)3)20-16-8-5-15(18)6-9-16/h4-10,12,19H,11H2,1-3H3
InChIKeyXJJPKKVXNINQSJ-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.30
Rot. Bonds5

About N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine

N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine (PubChem CID 63806775) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
PubChem CID63806775
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC NameN-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(Sc2ccc(Cl)cc2)ccc1CNC(C)C
InChIInChI=1S/C17H20ClNS/c1-12(2)19-11-14-4-7-17(10-13(14)3)20-16-8-5-15(18)6-9-16/h4-10,12,19H,11H2,1-3H3
InChIKeyXJJPKKVXNINQSJ-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63807646
N-[[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 63806520
N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 63814939
N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 55238882
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine
CID 63812975
N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 114864276
N-[[2-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809195
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63805114
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 63424149
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 102754125
N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80640372
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine (CID 63806775) is N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine is Cc1cc(Sc2ccc(Cl)cc2)ccc1CNC(C)C.
What is the InChIKey of N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine?
The InChIKey is XJJPKKVXNINQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-12(2)19-11-14-4-7-17(10-13(14)3)20-16-8-5-15(18)6-9-16/h4-10,12,19H,11H2,1-3H3.
What are the key properties of N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine?
N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine has a molecular weight of 305.87 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 63806775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).