2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol

C16H27NOS — CID 79355109

IUPAC2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
SMILESCCCNC(C)c1cccc(SCCC(C)(C)O)c1
InChIInChI=1S/C16H27NOS/c1-5-10-17-13(2)14-7-6-8-15(12-14)19-11-9-16(3,4)18/h6-8,12-13,17-18H,5,9-11H2,1-4H3
InChIKeyDCQAGUDOUOJPKV-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.00
Rot. Bonds8

About 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol

2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol (PubChem CID 79355109) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
PubChem CID79355109
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
SMILESCCCNC(C)c1cccc(SCCC(C)(C)O)c1
InChIInChI=1S/C16H27NOS/c1-5-10-17-13(2)14-7-6-8-15(12-14)19-11-9-16(3,4)18/h6-8,12-13,17-18H,5,9-11H2,1-4H3
InChIKeyDCQAGUDOUOJPKV-UHFFFAOYSA-N
XLogP4.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64664028
N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
CID 64665924
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64666128
N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165516
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol?
The IUPAC name of 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol (CID 79355109) is 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol is CCCNC(C)c1cccc(SCCC(C)(C)O)c1.
What is the InChIKey of 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol?
The InChIKey is DCQAGUDOUOJPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-10-17-13(2)14-7-6-8-15(12-14)19-11-9-16(3,4)18/h6-8,12-13,17-18H,5,9-11H2,1-4H3.
What are the key properties of 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol?
2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol has a molecular weight of 281.46 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 79355109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).