2-(benzylamino)but-3-yn-1-ol

C11H13NO — CID 562709

IUPAC2-(benzylamino)but-3-yn-1-ol
SMILESC#CC(CO)NCc1ccccc1
InChIInChI=1S/C11H13NO/c1-2-11(9-13)12-8-10-6-4-3-5-7-10/h1,3-7,11-13H,8-9H2
InChIKeyHHDHGCBLNXIBBY-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.77
Rot. Bonds4

About 2-(benzylamino)but-3-yn-1-ol

2-(benzylamino)but-3-yn-1-ol (PubChem CID 562709) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(benzylamino)but-3-yn-1-ol.

Molecular Properties

Compound Name2-(benzylamino)but-3-yn-1-ol
PubChem CID562709
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-(benzylamino)but-3-yn-1-ol
SMILESC#CC(CO)NCc1ccccc1
InChIInChI=1S/C11H13NO/c1-2-11(9-13)12-8-10-6-4-3-5-7-10/h1,3-7,11-13H,8-9H2
InChIKeyHHDHGCBLNXIBBY-UHFFFAOYSA-N
XLogP0.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
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 2-(benzylamino)but-3-yn-1-ol?
The IUPAC name of 2-(benzylamino)but-3-yn-1-ol (CID 562709) is 2-(benzylamino)but-3-yn-1-ol.
What is the SMILES notation for 2-(benzylamino)but-3-yn-1-ol?
The canonical SMILES for 2-(benzylamino)but-3-yn-1-ol is C#CC(CO)NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)but-3-yn-1-ol?
The InChIKey is HHDHGCBLNXIBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-11(9-13)12-8-10-6-4-3-5-7-10/h1,3-7,11-13H,8-9H2.
What are the key properties of 2-(benzylamino)but-3-yn-1-ol?
2-(benzylamino)but-3-yn-1-ol has a molecular weight of 175.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)but-3-yn-1-ol is sourced from PubChem (CID 562709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).