1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol

C14H27NO — CID 114338892

IUPAC1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol
SMILESCC(C)=CCN1CCCCCC1CC(C)O
InChIInChI=1S/C14H27NO/c1-12(2)8-10-15-9-6-4-5-7-14(15)11-13(3)16/h8,13-14,16H,4-7,9-11H2,1-3H3
InChIKeyLLDOVCOHKCBILM-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.97
Rot. Bonds4

About 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol

1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol (PubChem CID 114338892) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol
PubChem CID114338892
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol
SMILESCC(C)=CCN1CCCCCC1CC(C)O
InChIInChI=1S/C14H27NO/c1-12(2)8-10-15-9-6-4-5-7-14(15)11-13(3)16/h8,13-14,16H,4-7,9-11H2,1-3H3
InChIKeyLLDOVCOHKCBILM-UHFFFAOYSA-N
XLogP2.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-Methylbut-2-enyl)piperidin-2-yl]ethanol
CID 60690496
1-[1-(3-Chloro-2-methylprop-2-enyl)azepan-2-yl]propan-2-ol
CID 106440950
1-(1-Hept-6-enylazepan-2-yl)propan-2-ol
CID 113904783
1-[1-(2-Methylprop-2-enyl)piperidin-2-yl]propan-2-ol
CID 114338018
1-[1-[(E)-but-2-enyl]piperidin-2-yl]propan-2-ol
CID 114338131
1-[1-(3-Methylbut-2-enyl)piperidin-2-yl]propan-2-ol
CID 114338178
1-[1-(2-Methylprop-2-enyl)azepan-2-yl]propan-2-ol
CID 114338751
1-(1-Pent-4-enylazepan-2-yl)propan-2-ol
CID 114338792
1-(1-Prop-2-enylazepan-2-yl)propan-2-ol
CID 114338793
1-(1-But-3-en-2-ylazepan-2-yl)propan-2-ol
CID 114338805
1-[1-(2-Methylidenebutyl)azepan-2-yl]propan-2-ol
CID 114338810
1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol
CID 114338847

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol (CID 114338892) is 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol is CC(C)=CCN1CCCCCC1CC(C)O.
What is the InChIKey of 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol?
The InChIKey is LLDOVCOHKCBILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-12(2)8-10-15-9-6-4-5-7-14(15)11-13(3)16/h8,13-14,16H,4-7,9-11H2,1-3H3.
What are the key properties of 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol?
1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol has a molecular weight of 225.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbut-2-enyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).