3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol

C18H31NOS — CID 66138007

IUPAC3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol
SMILESCCCNC(c1ccccc1)C(SC(C)CCO)C(C)C
InChIInChI=1S/C18H31NOS/c1-5-12-19-17(16-9-7-6-8-10-16)18(14(2)3)21-15(4)11-13-20/h6-10,14-15,17-20H,5,11-13H2,1-4H3
InChIKeyJQIPSHRXDZKYHX-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.26
Rot. Bonds10

About 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol

3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol (PubChem CID 66138007) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol
PubChem CID66138007
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol
SMILESCCCNC(c1ccccc1)C(SC(C)CCO)C(C)C
InChIInChI=1S/C18H31NOS/c1-5-12-19-17(16-9-7-6-8-10-16)18(14(2)3)21-15(4)11-13-20/h6-10,14-15,17-20H,5,11-13H2,1-4H3
InChIKeyJQIPSHRXDZKYHX-UHFFFAOYSA-N
XLogP4.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine
CID 64613003
3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine
CID 107763049
3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol
CID 66136881
3-methyl-2-[phenyl(propylamino)methyl]butan-1-ol
CID 64814691
2-[phenyl(propylamino)methyl]butan-1-ol
CID 64814687
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
2,4-dimethyl-1-phenyl-N-propylheptan-1-amine
CID 104845594
2-butylsulfanyl-1-phenyl-N-propylpropan-1-amine
CID 64610486
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
3-methyl-2-methylsulfonyl-1-phenyl-N-propylbutan-1-amine
CID 55112331
2-(3-methylbutan-2-ylsulfonyl)-1-phenyl-N-propylpropan-1-amine
CID 107759149

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol?
The IUPAC name of 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol (CID 66138007) is 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol is CCCNC(c1ccccc1)C(SC(C)CCO)C(C)C.
What is the InChIKey of 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol?
The InChIKey is JQIPSHRXDZKYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-5-12-19-17(16-9-7-6-8-10-16)18(14(2)3)21-15(4)11-13-20/h6-10,14-15,17-20H,5,11-13H2,1-4H3.
What are the key properties of 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol?
3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol has a molecular weight of 309.52 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol is sourced from PubChem (CID 66138007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).