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

C15H21NO — CID 2835460

IUPAC5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol
SMILESCC(O)C#CCN(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3
InChIKeyJESMPIWGMKDYSZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.28
Rot. Bonds4

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

5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol (PubChem CID 2835460) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol.

Molecular Properties

Compound Name5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol
PubChem CID2835460
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol
SMILESCC(O)C#CCN(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3
InChIKeyJESMPIWGMKDYSZ-UHFFFAOYSA-N
XLogP2.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol?
The IUPAC name of 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol (CID 2835460) is 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol.
What is the SMILES notation for 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol?
The canonical SMILES for 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol is CC(O)C#CCN(Cc1ccccc1)C(C)C.
What is the InChIKey of 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol?
The InChIKey is JESMPIWGMKDYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3.
What are the key properties of 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol?
5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol has a molecular weight of 231.34 g/mol, XLogP of 2.28, 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]pent-3-yn-2-ol is sourced from PubChem (CID 2835460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).