4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol

C9H17NO — CID 139338317

IUPAC4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol
SMILESCCC(C)NCC(C)C#CO
InChIInChI=1S/C9H17NO/c1-4-9(3)10-7-8(2)5-6-11/h8-11H,4,7H2,1-3H3
InChIKeyAQBVYZMSQKIFJG-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.34
Rot. Bonds4

About 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol

4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol (PubChem CID 139338317) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol.

Molecular Properties

Compound Name4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol
PubChem CID139338317
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol
SMILESCCC(C)NCC(C)C#CO
InChIInChI=1S/C9H17NO/c1-4-9(3)10-7-8(2)5-6-11/h8-11H,4,7H2,1-3H3
InChIKeyAQBVYZMSQKIFJG-UHFFFAOYSA-N
XLogP1.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.34
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 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol?
The IUPAC name of 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol (CID 139338317) is 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol.
What is the SMILES notation for 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol?
The canonical SMILES for 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol is CCC(C)NCC(C)C#CO.
What is the InChIKey of 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol?
The InChIKey is AQBVYZMSQKIFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-9(3)10-7-8(2)5-6-11/h8-11H,4,7H2,1-3H3.
What are the key properties of 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol?
4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol has a molecular weight of 155.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-3-methylbut-1-yn-1-ol is sourced from PubChem (CID 139338317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).