3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol

C17H29NOS — CID 66136881

IUPAC3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol
SMILESCCCNC(c1ccc(C)cc1)C(C)SC(C)CCO
InChIInChI=1S/C17H29NOS/c1-5-11-18-17(15(4)20-14(3)10-12-19)16-8-6-13(2)7-9-16/h6-9,14-15,17-19H,5,10-12H2,1-4H3
InChIKeyZRDULBMGIJPRKH-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.93
Rot. Bonds9

About 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol

3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol (PubChem CID 66136881) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol
PubChem CID66136881
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol
SMILESCCCNC(c1ccc(C)cc1)C(C)SC(C)CCO
InChIInChI=1S/C17H29NOS/c1-5-11-18-17(15(4)20-14(3)10-12-19)16-8-6-13(2)7-9-16/h6-9,14-15,17-19H,5,10-12H2,1-4H3
InChIKeyZRDULBMGIJPRKH-UHFFFAOYSA-N
XLogP3.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol
CID 66138007
2-(cyclopentylmethylsulfanyl)-1-(4-methylphenyl)-N-propylpropan-1-amine
CID 64627775
1-(4-methylphenyl)-2-methylsulfinyl-N-propylpropan-1-amine
CID 64655218
1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine
CID 107763220
2-ethoxy-1-(4-methylphenyl)-N-propylpentan-1-amine
CID 116718350
1-(4-methylphenyl)-2-(propylamino)propan-1-ol
CID 82312296
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine
CID 106496806
3-(ethylamino)-3-(4-methylphenyl)propan-1-ol
CID 64813855
3-[4-fluoro-2-[1-(propylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 66137016
N-ethyl-1-(4-methylphenyl)-2-(2-methylpropylsulfanyl)propan-1-amine
CID 64612135
2-N-(2,2-dimethylpropyl)-2-N-methyl-1-(4-methylphenyl)-1-N-propylpropane-1,2-diamine
CID 63468182
2-[ethyl-[3-(4-methylphenyl)-3-(propylamino)propyl]amino]ethanol
CID 62617730

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol?
The IUPAC name of 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol (CID 66136881) is 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol is CCCNC(c1ccc(C)cc1)C(C)SC(C)CCO.
What is the InChIKey of 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol?
The InChIKey is ZRDULBMGIJPRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-5-11-18-17(15(4)20-14(3)10-12-19)16-8-6-13(2)7-9-16/h6-9,14-15,17-19H,5,10-12H2,1-4H3.
What are the key properties of 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol?
3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol has a molecular weight of 295.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol is sourced from PubChem (CID 66136881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).