2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol

C17H29NOS — CID 114497087

IUPAC2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCC(C)CNCc1ccc(SCC(C)(O)C(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-13(2)10-18-11-15-6-8-16(9-7-15)20-12-17(5,19)14(3)4/h6-9,13-14,18-19H,10-12H2,1-5H3
InChIKeyGVHHTTMUHYWMBC-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.93
Rot. Bonds8

About 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol

2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol (PubChem CID 114497087) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
PubChem CID114497087
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCC(C)CNCc1ccc(SCC(C)(O)C(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-13(2)10-18-11-15-6-8-16(9-7-15)20-12-17(5,19)14(3)4/h6-9,13-14,18-19H,10-12H2,1-5H3
InChIKeyGVHHTTMUHYWMBC-UHFFFAOYSA-N
XLogP3.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol
CID 114497084
2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 113384918
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497063
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63806489
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 4725253
1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone
CID 114496985
N-[[4-(difluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 115523367
1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2-methylpropan-2-ol
CID 113384910
4-[[(2-hydroxy-2,3-dimethylbutyl)amino]methyl]phenol
CID 115978599
2-methyl-4-[4-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 79360041

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol?
The IUPAC name of 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol (CID 114497087) is 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol is CC(C)CNCc1ccc(SCC(C)(O)C(C)C)cc1.
What is the InChIKey of 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol?
The InChIKey is GVHHTTMUHYWMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-13(2)10-18-11-15-6-8-16(9-7-15)20-12-17(5,19)14(3)4/h6-9,13-14,18-19H,10-12H2,1-5H3.
What are the key properties of 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol?
2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol has a molecular weight of 295.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 114497087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).