3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol

C14H23NOS — CID 111449651

IUPAC3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCCc1ccc(CNC(CCO)CSC)cc1
InChIInChI=1S/C14H23NOS/c1-3-12-4-6-13(7-5-12)10-15-14(8-9-16)11-17-2/h4-7,14-16H,3,8-11H2,1-2H3
InChIKeyMLYBRUIAYHRHCP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.45
Rot. Bonds8

About 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol

3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 111449651) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID111449651
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCCc1ccc(CNC(CCO)CSC)cc1
InChIInChI=1S/C14H23NOS/c1-3-12-4-6-13(7-5-12)10-15-14(8-9-16)11-17-2/h4-7,14-16H,3,8-11H2,1-2H3
InChIKeyMLYBRUIAYHRHCP-UHFFFAOYSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 109482085
3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115867991
3-[(4-propan-2-ylphenyl)methylamino]pentan-1-ol
CID 115644809
3-[(4-methoxyphenyl)methylamino]pentan-1-ol
CID 111449217
3-[(1-methylpyrrol-2-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449623
2-[4-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
CID 103267723
3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115644851
3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol
CID 111449640
2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 2979936
(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 103854632
3-[(2-chloroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449659
3-[(3,4-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449243

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol (CID 111449651) is 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol is CCc1ccc(CNC(CCO)CSC)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is MLYBRUIAYHRHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-3-12-4-6-13(7-5-12)10-15-14(8-9-16)11-17-2/h4-7,14-16H,3,8-11H2,1-2H3.
What are the key properties of 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol?
3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 111449651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).