5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride

C16H24ClNO — CID 2835461

IUPAC5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride
SMILESCC(C)N(CC#CC(C)(C)O)Cc1ccccc1.Cl
InChIInChI=1S/C16H23NO.ClH/c1-14(2)17(12-8-11-16(3,4)18)13-15-9-6-5-7-10-15;/h5-7,9-10,14,18H,12-13H2,1-4H3;1H
InChIKeyCMTRFBIXIOUBOH-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.09
Rot. Bonds4

About 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride

5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride (PubChem CID 2835461) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride.

Molecular Properties

Compound Name5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride
PubChem CID2835461
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride
SMILESCC(C)N(CC#CC(C)(C)O)Cc1ccccc1.Cl
InChIInChI=1S/C16H23NO.ClH/c1-14(2)17(12-8-11-16(3,4)18)13-15-9-6-5-7-10-15;/h5-7,9-10,14,18H,12-13H2,1-4H3;1H
InChIKeyCMTRFBIXIOUBOH-UHFFFAOYSA-N
XLogP3.09
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride?
The IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride (CID 2835461) is 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride.
What is the SMILES notation for 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride?
The canonical SMILES for 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride is CC(C)N(CC#CC(C)(C)O)Cc1ccccc1.Cl.
What is the InChIKey of 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride?
The InChIKey is CMTRFBIXIOUBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.ClH/c1-14(2)17(12-8-11-16(3,4)18)13-15-9-6-5-7-10-15;/h5-7,9-10,14,18H,12-13H2,1-4H3;1H.
What are the key properties of 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride?
5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol;hydrochloride is sourced from PubChem (CID 2835461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).