4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol

C17H29NOS — CID 116696144

IUPAC4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)(CCSCC(C)C)c1ccccc1
InChIInChI=1S/C17H29NOS/c1-4-11-18-17(14-19,10-12-20-13-15(2)3)16-8-6-5-7-9-16/h5-9,15,18-19H,4,10-14H2,1-3H3
InChIKeyBMEYABOALRAEIQ-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.65
Rot. Bonds10

About 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol

4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol (PubChem CID 116696144) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol
PubChem CID116696144
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)(CCSCC(C)C)c1ccccc1
InChIInChI=1S/C17H29NOS/c1-4-11-18-17(14-19,10-12-20-13-15(2)3)16-8-6-5-7-9-16/h5-9,15,18-19H,4,10-14H2,1-3H3
InChIKeyBMEYABOALRAEIQ-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfanyl-2-phenyl-2-(propylamino)propan-1-ol
CID 64806019
3-phenyl-3-(propylamino)hexan-1-ol
CID 65234672
2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
CID 107764880
2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid
CID 116694462
4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 107756327
4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695709
2-phenyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 116696045
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol
CID 66227107
3-hexoxy-2-phenyl-2-(propylamino)propan-1-ol
CID 64811643
2-(ethylamino)-2-phenyl-4-[propan-2-yl(propyl)amino]butan-1-ol
CID 116695123
3-(4-chloropyrazol-1-yl)-2-phenyl-2-(propylamino)propan-1-ol
CID 64809031
2-(ethylamino)-2-phenyl-4-(2-propan-2-yloxyethoxy)butan-1-ol
CID 116695489

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol (CID 116696144) is 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol is CCCNC(CO)(CCSCC(C)C)c1ccccc1.
What is the InChIKey of 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol?
The InChIKey is BMEYABOALRAEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-4-11-18-17(14-19,10-12-20-13-15(2)3)16-8-6-5-7-9-16/h5-9,15,18-19H,4,10-14H2,1-3H3.
What are the key properties of 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol?
4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol has a molecular weight of 295.49 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol is sourced from PubChem (CID 116696144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).