1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol

C13H22N2O — CID 139342758

IUPAC1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol
SMILESC#CC(C)(C)NCC(O)CNC(C)(C)C#C
InChIInChI=1S/C13H22N2O/c1-7-12(3,4)14-9-11(16)10-15-13(5,6)8-2/h1-2,11,14-16H,9-10H2,3-6H3
InChIKeyOQNJAHJCLOXHBZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP0.35
Rot. Bonds6

About 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol

1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol (PubChem CID 139342758) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol
PubChem CID139342758
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol
SMILESC#CC(C)(C)NCC(O)CNC(C)(C)C#C
InChIInChI=1S/C13H22N2O/c1-7-12(3,4)14-9-11(16)10-15-13(5,6)8-2/h1-2,11,14-16H,9-10H2,3-6H3
InChIKeyOQNJAHJCLOXHBZ-UHFFFAOYSA-N
XLogP0.35
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol?
The IUPAC name of 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol (CID 139342758) is 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol.
What is the SMILES notation for 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol?
The canonical SMILES for 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol is C#CC(C)(C)NCC(O)CNC(C)(C)C#C.
What is the InChIKey of 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol?
The InChIKey is OQNJAHJCLOXHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-7-12(3,4)14-9-11(16)10-15-13(5,6)8-2/h1-2,11,14-16H,9-10H2,3-6H3.
What are the key properties of 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol?
1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol has a molecular weight of 222.33 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol is sourced from PubChem (CID 139342758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).