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

C15H17N3S — CID 55012118

IUPAC3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCN(Cc1cscn1)Cc1ccccc1C#CCN
InChIInChI=1S/C15H17N3S/c1-18(10-15-11-19-12-17-15)9-14-6-3-2-5-13(14)7-4-8-16/h2-3,5-6,11-12H,8-10,16H2,1H3
InChIKeyWQVGNPHWLHBOLK-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.09
Rot. Bonds4

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

3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine (PubChem CID 55012118) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
PubChem CID55012118
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCN(Cc1cscn1)Cc1ccccc1C#CCN
InChIInChI=1S/C15H17N3S/c1-18(10-15-11-19-12-17-15)9-14-6-3-2-5-13(14)7-4-8-16/h2-3,5-6,11-12H,8-10,16H2,1H3
InChIKeyWQVGNPHWLHBOLK-UHFFFAOYSA-N
XLogP2.09
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.09
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

2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 47984172
[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-2-pyridinyl]methanamine
CID 62895863
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethylpropan-1-amine
CID 54969275
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
CID 54969470
3-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 65488226
3-[2-[[2-methoxyethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969808
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 62921108
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 55013685
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009322
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 55146900
[3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine
CID 102662887
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
CID 54966428

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine (CID 55012118) is 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine is CN(Cc1cscn1)Cc1ccccc1C#CCN.
What is the InChIKey of 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is WQVGNPHWLHBOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-18(10-15-11-19-12-17-15)9-14-6-3-2-5-13(14)7-4-8-16/h2-3,5-6,11-12H,8-10,16H2,1H3.
What are the key properties of 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine?
3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 271.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 55012118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).