[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol

C10H18ClNO — CID 116637587

IUPAC[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1C/C=C/Cl
InChIInChI=1S/C10H18ClNO/c11-6-4-8-12-7-3-1-2-5-10(12)9-13/h4,6,10,13H,1-3,5,7-9H2/b6-4+
InChIKeyWTFJSYKZPSJCKT-GQCTYLIASA-N
MW203.71 g/mol
LogP1.98
Rot. Bonds3

About [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol

[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol (PubChem CID 116637587) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol
PubChem CID116637587
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1C/C=C/Cl
InChIInChI=1S/C10H18ClNO/c11-6-4-8-12-7-3-1-2-5-10(12)9-13/h4,6,10,13H,1-3,5,7-9H2/b6-4+
InChIKeyWTFJSYKZPSJCKT-GQCTYLIASA-N
XLogP1.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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[1-[(E)-3-chloroprop-2-enyl]piperidin-2-yl]methanol
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3-[1-[(E)-3-chloroprop-2-enyl]pyrrolidin-2-yl]propan-1-ol
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2-[1-(3-Chloroprop-2-enyl)piperidin-2-yl]ethanol
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[1-(3-Chloroprop-2-enyl)piperidin-2-yl]methanol
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3-[1-(3-Chloroprop-2-enyl)pyrrolidin-2-yl]propan-1-ol
CID 76944010
[1-(4-Chlorobut-2-enyl)piperidin-2-yl]methanol
CID 77051403
[1-[2-(Chloromethyl)prop-2-enyl]azepan-2-yl]methanol
CID 103067978
[1-(2,3-Dichloroprop-2-enyl)azepan-2-yl]methanol
CID 104891627
[1-(3-Chloro-2-methylprop-2-enyl)azepan-2-yl]methanol
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(1-Hept-6-enylazepan-2-yl)methanol
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[1-[(E)-3-chloroprop-2-enyl]-6-methylpiperidin-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol (CID 116637587) is [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol is OCC1CCCCCN1C/C=C/Cl.
What is the InChIKey of [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol?
The InChIKey is WTFJSYKZPSJCKT-GQCTYLIASA-N. The full InChI is InChI=1S/C10H18ClNO/c11-6-4-8-12-7-3-1-2-5-10(12)9-13/h4,6,10,13H,1-3,5,7-9H2/b6-4+.
What are the key properties of [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol?
[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol has a molecular weight of 203.71 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).