4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride

C14H20ClNO — CID 2835458

IUPAC4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride
SMILESCC(C)N(CC#CCO)Cc1ccccc1.Cl
InChIInChI=1S/C14H19NO.ClH/c1-13(2)15(10-6-7-11-16)12-14-8-4-3-5-9-14;/h3-5,8-9,13,16H,10-12H2,1-2H3;1H
InChIKeyXLRFWLBOXSFBES-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.31
Rot. Bonds4

About 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride

4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride (PubChem CID 2835458) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride
PubChem CID2835458
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride
SMILESCC(C)N(CC#CCO)Cc1ccccc1.Cl
InChIInChI=1S/C14H19NO.ClH/c1-13(2)15(10-6-7-11-16)12-14-8-4-3-5-9-14;/h3-5,8-9,13,16H,10-12H2,1-2H3;1H
InChIKeyXLRFWLBOXSFBES-UHFFFAOYSA-N
XLogP2.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.31
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 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride?
The IUPAC name of 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride (CID 2835458) is 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride.
What is the SMILES notation for 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride?
The canonical SMILES for 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride is CC(C)N(CC#CCO)Cc1ccccc1.Cl.
What is the InChIKey of 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride?
The InChIKey is XLRFWLBOXSFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.ClH/c1-13(2)15(10-6-7-11-16)12-14-8-4-3-5-9-14;/h3-5,8-9,13,16H,10-12H2,1-2H3;1H.
What are the key properties of 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride?
4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride has a molecular weight of 253.77 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol;hydrochloride is sourced from PubChem (CID 2835458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).