3-amino-1-ethynylcyclohexan-1-ol

C8H13NO — CID 80562313

IUPAC3-amino-1-ethynylcyclohexan-1-ol
SMILESC#CC1(O)CCCC(N)C1
InChIInChI=1S/C8H13NO/c1-2-8(10)5-3-4-7(9)6-8/h1,7,10H,3-6,9H2
InChIKeyJTNKCPPDRFMMPB-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.25
Rot. Bonds

About 3-amino-1-ethynylcyclohexan-1-ol

3-amino-1-ethynylcyclohexan-1-ol (PubChem CID 80562313) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-amino-1-ethynylcyclohexan-1-ol.

Molecular Properties

Compound Name3-amino-1-ethynylcyclohexan-1-ol
PubChem CID80562313
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-amino-1-ethynylcyclohexan-1-ol
SMILESC#CC1(O)CCCC(N)C1
InChIInChI=1S/C8H13NO/c1-2-8(10)5-3-4-7(9)6-8/h1,7,10H,3-6,9H2
InChIKeyJTNKCPPDRFMMPB-UHFFFAOYSA-N
XLogP0.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.25
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 3-amino-1-ethynylcyclohexan-1-ol?
The IUPAC name of 3-amino-1-ethynylcyclohexan-1-ol (CID 80562313) is 3-amino-1-ethynylcyclohexan-1-ol.
What is the SMILES notation for 3-amino-1-ethynylcyclohexan-1-ol?
The canonical SMILES for 3-amino-1-ethynylcyclohexan-1-ol is C#CC1(O)CCCC(N)C1.
What is the InChIKey of 3-amino-1-ethynylcyclohexan-1-ol?
The InChIKey is JTNKCPPDRFMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-8(10)5-3-4-7(9)6-8/h1,7,10H,3-6,9H2.
What are the key properties of 3-amino-1-ethynylcyclohexan-1-ol?
3-amino-1-ethynylcyclohexan-1-ol has a molecular weight of 139.20 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethynylcyclohexan-1-ol is sourced from PubChem (CID 80562313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).