3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol

C17H29NOS — CID 103921481

IUPAC3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H29NOS/c1-13(16(12-19)20-5)18-15(11-17(2,3)4)14-9-7-6-8-10-14/h6-10,13,15-16,18-19H,11-12H2,1-5H3
InChIKeyJSLJPTXGQQWRHD-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.87
Rot. Bonds7

About 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol

3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 103921481) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID103921481
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H29NOS/c1-13(16(12-19)20-5)18-15(11-17(2,3)4)14-9-7-6-8-10-14/h6-10,13,15-16,18-19H,11-12H2,1-5H3
InChIKeyJSLJPTXGQQWRHD-UHFFFAOYSA-N
XLogP3.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol
CID 106159149
3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103717083
N-(1-cyclopropylethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740482
methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate
CID 43786798
2-[(3,3-dimethyl-1-phenylbutyl)amino]-3-methylbutanamide
CID 106344306
N-(3,3-dimethyl-1-phenylbutyl)-6-methylheptan-2-amine
CID 63421587
2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol
CID 115722551
2-[(3,3-dimethyl-1-phenylbutyl)amino]-N-propylpropanamide
CID 43781317
(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol
CID 103789127
3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol
CID 103785137
3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 111755654
3,3-dimethyl-1-phenyl-N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine
CID 106209318

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol (CID 103921481) is 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC(CC(C)(C)C)c1ccccc1.
What is the InChIKey of 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is JSLJPTXGQQWRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-13(16(12-19)20-5)18-15(11-17(2,3)4)14-9-7-6-8-10-14/h6-10,13,15-16,18-19H,11-12H2,1-5H3.
What are the key properties of 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol?
3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 295.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103921481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).