3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol

C15H16N2OS — CID 55012359

IUPAC3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1cccc(C#CCO)c1)Cc1cscn1
InChIInChI=1S/C15H16N2OS/c1-17(10-15-11-19-12-16-15)9-14-5-2-4-13(8-14)6-3-7-18/h2,4-5,8,11-12,18H,7,9-10H2,1H3
InChIKeyGIDLFHBACIXHEZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.12
Rot. Bonds4

About 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 55012359) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID55012359
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1cccc(C#CCO)c1)Cc1cscn1
InChIInChI=1S/C15H16N2OS/c1-17(10-15-11-19-12-16-15)9-14-5-2-4-13(8-14)6-3-7-18/h2,4-5,8,11-12,18H,7,9-10H2,1H3
InChIKeyGIDLFHBACIXHEZ-UHFFFAOYSA-N
XLogP2.12
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79710306
2-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883845
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970136
3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54969600
2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid
CID 119133833
(2R)-2-amino-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883865
1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 47014021
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
CID 54885489
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 55012118
N-ethyl-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridin-2-amine
CID 55075130

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 55012359) is 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol is CN(Cc1cccc(C#CCO)c1)Cc1cscn1.
What is the InChIKey of 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is GIDLFHBACIXHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-17(10-15-11-19-12-16-15)9-14-5-2-4-13(8-14)6-3-7-18/h2,4-5,8,11-12,18H,7,9-10H2,1H3.
What are the key properties of 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 272.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 55012359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).