1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol

C13H21NO — CID 112680933

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol
SMILESC#CCCC(O)C1CC2CCC(C1)N2C
InChIInChI=1S/C13H21NO/c1-3-4-5-13(15)10-8-11-6-7-12(9-10)14(11)2/h1,10-13,15H,4-9H2,2H3
InChIKeySRMDQBSVXWTICB-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.63
Rot. Bonds3

About 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol (PubChem CID 112680933) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol
PubChem CID112680933
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol
SMILESC#CCCC(O)C1CC2CCC(C1)N2C
InChIInChI=1S/C13H21NO/c1-3-4-5-13(15)10-8-11-6-7-12(9-10)14(11)2/h1,10-13,15H,4-9H2,2H3
InChIKeySRMDQBSVXWTICB-UHFFFAOYSA-N
XLogP1.63
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.63
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 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol (CID 112680933) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol is C#CCCC(O)C1CC2CCC(C1)N2C.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol?
The InChIKey is SRMDQBSVXWTICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-4-5-13(15)10-8-11-6-7-12(9-10)14(11)2/h1,10-13,15H,4-9H2,2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol has a molecular weight of 207.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-yn-1-ol is sourced from PubChem (CID 112680933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).