2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride

C13H18ClNO — CID 2960072

IUPAC2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride
SMILESCC(C)(CO)NCC#Cc1ccccc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-13(2,11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8,14-15H,10-11H2,1-2H3;1H
InChIKeyYXBZPWHVGPDRMW-UHFFFAOYSA-N
MW239.75 g/mol
LogP1.82
Rot. Bonds3

About 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride

2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride (PubChem CID 2960072) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride
PubChem CID2960072
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride
SMILESCC(C)(CO)NCC#Cc1ccccc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-13(2,11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8,14-15H,10-11H2,1-2H3;1H
InChIKeyYXBZPWHVGPDRMW-UHFFFAOYSA-N
XLogP1.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride?
The IUPAC name of 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride (CID 2960072) is 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride.
What is the SMILES notation for 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride?
The canonical SMILES for 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride is CC(C)(CO)NCC#Cc1ccccc1.Cl.
What is the InChIKey of 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride?
The InChIKey is YXBZPWHVGPDRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c1-13(2,11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8,14-15H,10-11H2,1-2H3;1H.
What are the key properties of 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride?
2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride has a molecular weight of 239.75 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-phenylprop-2-ynylamino)propan-1-ol;hydrochloride is sourced from PubChem (CID 2960072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).