3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine

C17H29NS — CID 107896580

IUPAC3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine
SMILESCCCNC(CSc1ccc(C)cc1)C(C)CCC
InChIInChI=1S/C17H29NS/c1-5-7-15(4)17(18-12-6-2)13-19-16-10-8-14(3)9-11-16/h8-11,15,17-18H,5-7,12-13H2,1-4H3
InChIKeyJHCNSKFYZSPZDK-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.89
Rot. Bonds9

About 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine

3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine (PubChem CID 107896580) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine
PubChem CID107896580
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine
SMILESCCCNC(CSc1ccc(C)cc1)C(C)CCC
InChIInChI=1S/C17H29NS/c1-5-7-15(4)17(18-12-6-2)13-19-16-10-8-14(3)9-11-16/h8-11,15,17-18H,5-7,12-13H2,1-4H3
InChIKeyJHCNSKFYZSPZDK-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)sulfanyl-3-methyl-N-propylpentan-2-amine
CID 79446165
4-methyl-1-(4-methylphenyl)-N-propylheptan-3-amine
CID 107893980
6-methyl-1-(4-methylphenyl)sulfanyl-N-propylheptan-2-amine
CID 83160735
N-[1-cyclopentyl-2-(4-methylphenyl)sulfanylethyl]propan-1-amine
CID 66066013
N-ethyl-5-methyl-1-(4-methylphenyl)sulfanylhexan-2-amine
CID 66066786
1-(4-methylphenyl)-N,3-dipropylhexan-2-amine
CID 82987030
2-[1-(4-methylphenyl)sulfanylpropan-2-ylamino]ethanol
CID 119091882
N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 107887922
3-methyl-1-(4-methylphenyl)-N-propylhexan-1-amine
CID 63412327
N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine
CID 66066993
1-(2-ethylsulfanylpropylsulfanyl)-4-methylbenzene
CID 146406080
1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine (CID 107896580) is 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine is CCCNC(CSc1ccc(C)cc1)C(C)CCC.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine?
The InChIKey is JHCNSKFYZSPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-7-15(4)17(18-12-6-2)13-19-16-10-8-14(3)9-11-16/h8-11,15,17-18H,5-7,12-13H2,1-4H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine?
3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine has a molecular weight of 279.49 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfanyl-N-propylhexan-2-amine is sourced from PubChem (CID 107896580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).