1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine

C13H20ClNS — CID 107560319

IUPAC1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine
SMILESCc1ccc(C(N)CSCC(C)C)cc1Cl
InChIInChI=1S/C13H20ClNS/c1-9(2)7-16-8-13(15)11-5-4-10(3)12(14)6-11/h4-6,9,13H,7-8,15H2,1-3H3
InChIKeyNVUDPEHDEVVVMV-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.04
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine

1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine (PubChem CID 107560319) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine
PubChem CID107560319
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine
SMILESCc1ccc(C(N)CSCC(C)C)cc1Cl
InChIInChI=1S/C13H20ClNS/c1-9(2)7-16-8-13(15)11-5-4-10(3)12(14)6-11/h4-6,9,13H,7-8,15H2,1-3H3
InChIKeyNVUDPEHDEVVVMV-UHFFFAOYSA-N
XLogP4.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171223999
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
1-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 107560396
1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine
CID 107560390
(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171223987
(1R)-1-(3-chloro-4-methylphenyl)-3-fluoropropan-1-amine
CID 131569860
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553
(4R)-4-amino-4-(3-chloro-4-methylphenyl)butan-1-ol
CID 171204447
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methylpropylsulfanyl)ethanamine
CID 114194407
1-(3-chloro-4-methylphenyl)-2-phenylethanamine
CID 55162176
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721
(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171204415

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine (CID 107560319) is 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine is Cc1ccc(C(N)CSCC(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine?
The InChIKey is NVUDPEHDEVVVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-9(2)7-16-8-13(15)11-5-4-10(3)12(14)6-11/h4-6,9,13H,7-8,15H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine?
1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine has a molecular weight of 257.83 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine is sourced from PubChem (CID 107560319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).