2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride

C13H18ClNO — CID 2958354

IUPAC2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride
SMILESCCC(CO)NCC#Cc1ccccc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-2-13(11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8,13-15H,2,10-11H2,1H3;1H
InChIKeyYXGSEDLQDGBVLG-UHFFFAOYSA-N
MW239.75 g/mol
LogP1.82
Rot. Bonds4

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

2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride (PubChem CID 2958354) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride
PubChem CID2958354
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride
SMILESCCC(CO)NCC#Cc1ccccc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-2-13(11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8,13-15H,2,10-11H2,1H3;1H
InChIKeyYXGSEDLQDGBVLG-UHFFFAOYSA-N
XLogP1.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride?
The IUPAC name of 2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride (CID 2958354) is 2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride.
What is the SMILES notation for 2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride?
The canonical SMILES for 2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride is CCC(CO)NCC#Cc1ccccc1.Cl.
What is the InChIKey of 2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride?
The InChIKey is YXGSEDLQDGBVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c1-2-13(11-15)14-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8,13-15H,2,10-11H2,1H3;1H.
What are the key properties of 2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride?
2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride has a molecular weight of 239.75 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-ynylamino)butan-1-ol;hydrochloride is sourced from PubChem (CID 2958354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).