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

C16H23NO — CID 615402

IUPAC5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol
SMILESCC(C)N(CC#CC(C)(C)O)Cc1ccccc1
InChIInChI=1S/C16H23NO/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
InChIKeyHATURAWECLAASR-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.67
Rot. Bonds4

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

5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol (PubChem CID 615402) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol.

Molecular Properties

Compound Name5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol
PubChem CID615402
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol
SMILESCC(C)N(CC#CC(C)(C)O)Cc1ccccc1
InChIInChI=1S/C16H23NO/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
InChIKeyHATURAWECLAASR-UHFFFAOYSA-N
XLogP2.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.67
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?
The IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol (CID 615402) is 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol.
What is the SMILES notation for 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol?
The canonical SMILES for 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol is CC(C)N(CC#CC(C)(C)O)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol?
The InChIKey is HATURAWECLAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/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.
What are the key properties of 5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol?
5-[benzyl(propan-2-yl)amino]-2-methylpent-3-yn-2-ol has a molecular weight of 245.37 g/mol, XLogP of 2.67, 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 is sourced from PubChem (CID 615402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).