3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine

C17H29NS — CID 115845374

IUPAC3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine
SMILESCCCNC(CC(C)CCC)c1ccc(SC)cc1
InChIInChI=1S/C17H29NS/c1-5-7-14(3)13-17(18-12-6-2)15-8-10-16(19-4)11-9-15/h8-11,14,17-18H,5-7,12-13H2,1-4H3
InChIKeyZGRDMVAJALSCGY-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.28
Rot. Bonds9

About 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine

3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine (PubChem CID 115845374) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine.

Molecular Properties

Compound Name3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine
PubChem CID115845374
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine
SMILESCCCNC(CC(C)CCC)c1ccc(SC)cc1
InChIInChI=1S/C17H29NS/c1-5-7-14(3)13-17(18-12-6-2)15-8-10-16(19-4)11-9-15/h8-11,14,17-18H,5-7,12-13H2,1-4H3
InChIKeyZGRDMVAJALSCGY-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(4-methylphenyl)-N-propylhexan-1-amine
CID 63412327
N-ethyl-1-(4-methylsulfanylphenyl)butan-1-amine
CID 114982360
3-methyl-1-(4-propan-2-ylphenyl)-N-propylpentan-1-amine
CID 63412385
3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine
CID 105005861
2-methyl-1-(4-methylsulfanylphenyl)-N-propylbutan-1-amine
CID 105017368
1-(4-bromophenyl)-3-methyl-N-propylpentan-1-amine
CID 55186607
1-(4-ethylsulfanylphenyl)-5-methyl-N-propylhexan-1-amine
CID 106849361
3-methyl-1-(2-methyl-4-pyridinyl)-N-propylhexan-1-amine
CID 106755154
1-(2,6-dimethyl-3-pyridinyl)-3-methyl-N-propylhexan-1-amine
CID 105137878
3-methyl-1-(2-methylphenyl)-N-propylhexan-1-amine
CID 63413299
N-[2-(1-methylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 105025379
1-(4-ethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 114874341

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine?
The IUPAC name of 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine (CID 115845374) is 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine.
What is the SMILES notation for 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine?
The canonical SMILES for 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine is CCCNC(CC(C)CCC)c1ccc(SC)cc1.
What is the InChIKey of 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine?
The InChIKey is ZGRDMVAJALSCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-7-14(3)13-17(18-12-6-2)15-8-10-16(19-4)11-9-15/h8-11,14,17-18H,5-7,12-13H2,1-4H3.
What are the key properties of 3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine?
3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 5.28, 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-methylsulfanylphenyl)-N-propylhexan-1-amine is sourced from PubChem (CID 115845374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).