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

C14H19NO — CID 2054627

IUPAC4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol
SMILESCC(C)N(CC#CCO)Cc1ccccc1
InChIInChI=1S/C14H19NO/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
InChIKeyUXTVHJWHPRYUFK-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.89
Rot. Bonds4

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

4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol (PubChem CID 2054627) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol
PubChem CID2054627
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol
SMILESCC(C)N(CC#CCO)Cc1ccccc1
InChIInChI=1S/C14H19NO/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
InChIKeyUXTVHJWHPRYUFK-UHFFFAOYSA-N
XLogP1.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.89
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?
The IUPAC name of 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol (CID 2054627) is 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol.
What is the SMILES notation for 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol?
The canonical SMILES for 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol is CC(C)N(CC#CCO)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol?
The InChIKey is UXTVHJWHPRYUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/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.
What are the key properties of 4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol?
4-[benzyl(propan-2-yl)amino]but-2-yn-1-ol has a molecular weight of 217.31 g/mol, XLogP of 1.89, 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 is sourced from PubChem (CID 2054627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).