4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol

C17H25NOS — CID 115987076

IUPAC4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCC(CSC)N(C)Cc1ccc(C#CCCO)cc1
InChIInChI=1S/C17H25NOS/c1-4-17(14-20-3)18(2)13-16-10-8-15(9-11-16)7-5-6-12-19/h8-11,17,19H,4,6,12-14H2,1-3H3
InChIKeyJZZQCDVWBCKPJY-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.99
Rot. Bonds7

About 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol

4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 115987076) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID115987076
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCC(CSC)N(C)Cc1ccc(C#CCCO)cc1
InChIInChI=1S/C17H25NOS/c1-4-17(14-20-3)18(2)13-16-10-8-15(9-11-16)7-5-6-12-19/h8-11,17,19H,4,6,12-14H2,1-3H3
InChIKeyJZZQCDVWBCKPJY-UHFFFAOYSA-N
XLogP2.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 81061615
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 115986830
3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79491415
2-[(2-amino-2-oxoethyl)-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetamide
CID 62921910
2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112661035
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide
CID 65216344
5-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-3-ylpyridine-2-carboxamide
CID 62958620
4-[4-(2-ethoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 54970249
N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine
CID 112660977
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol (CID 115987076) is 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol is CCC(CSC)N(C)Cc1ccc(C#CCCO)cc1.
What is the InChIKey of 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is JZZQCDVWBCKPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-4-17(14-20-3)18(2)13-16-10-8-15(9-11-16)7-5-6-12-19/h8-11,17,19H,4,6,12-14H2,1-3H3.
What are the key properties of 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 291.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 115987076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).