4-but-3-ynyl-1-propylazepan-4-ol

C13H23NO — CID 65077810

IUPAC4-but-3-ynyl-1-propylazepan-4-ol
SMILESC#CCCC1(O)CCCN(CCC)CC1
InChIInChI=1S/C13H23NO/c1-3-5-7-13(15)8-6-11-14(10-4-2)12-9-13/h1,15H,4-12H2,2H3
InChIKeyHCQUYQJCBFLAJN-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.03
Rot. Bonds4

About 4-but-3-ynyl-1-propylazepan-4-ol

4-but-3-ynyl-1-propylazepan-4-ol (PubChem CID 65077810) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 4-but-3-ynyl-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-but-3-ynyl-1-propylazepan-4-ol
PubChem CID65077810
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name4-but-3-ynyl-1-propylazepan-4-ol
SMILESC#CCCC1(O)CCCN(CCC)CC1
InChIInChI=1S/C13H23NO/c1-3-5-7-13(15)8-6-11-14(10-4-2)12-9-13/h1,15H,4-12H2,2H3
InChIKeyHCQUYQJCBFLAJN-UHFFFAOYSA-N
XLogP2.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-but-3-ynyl-1-ethylpiperidin-4-ol
CID 63656680
4-ethyl-1-propylpiperidin-4-ol
CID 60895499
4-(4-methylpentyl)-1-propylpiperidin-4-ol
CID 83158060
4-ethynyl-1-propylpiperidin-4-ol
CID 64915760
4-[2-(1-methylpyrazol-4-yl)ethyl]-1-propylazepan-4-ol
CID 103006333
3-(4-hydroxy-1-propylpiperidin-4-yl)propanoic acid
CID 66323410
3-(hydroxymethyl)-1-propylpiperidin-3-ol
CID 130689857
2-(4-hydroxy-1-propylpiperidin-4-yl)acetonitrile
CID 79116476
methanol;1-propylpiperidine
CID 171515121
1-propylpyrrolidine;hydrobromide
CID 173024709
2-(4-hydroxy-1-propylazepan-4-yl)pentanenitrile
CID 79415753
1-[2-(azetidin-1-yl)ethyl]cyclobutan-1-ol
CID 84731342

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynyl-1-propylazepan-4-ol?
The IUPAC name of 4-but-3-ynyl-1-propylazepan-4-ol (CID 65077810) is 4-but-3-ynyl-1-propylazepan-4-ol.
What is the SMILES notation for 4-but-3-ynyl-1-propylazepan-4-ol?
The canonical SMILES for 4-but-3-ynyl-1-propylazepan-4-ol is C#CCCC1(O)CCCN(CCC)CC1.
What is the InChIKey of 4-but-3-ynyl-1-propylazepan-4-ol?
The InChIKey is HCQUYQJCBFLAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-5-7-13(15)8-6-11-14(10-4-2)12-9-13/h1,15H,4-12H2,2H3.
What are the key properties of 4-but-3-ynyl-1-propylazepan-4-ol?
4-but-3-ynyl-1-propylazepan-4-ol has a molecular weight of 209.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-1-propylazepan-4-ol is sourced from PubChem (CID 65077810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).