[1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol

C11H20ClNO — CID 116637125

IUPAC[1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1C/C=C/CCl
InChIInChI=1S/C11H20ClNO/c12-7-3-5-9-13-8-4-1-2-6-11(13)10-14/h3,5,11,14H,1-2,4,6-10H2/b5-3+
InChIKeyUXIFEZRHJMUWBN-HWKANZROSA-N
MW217.74 g/mol
LogP2.02
Rot. Bonds4

About [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol

[1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol (PubChem CID 116637125) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol
PubChem CID116637125
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name[1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1C/C=C/CCl
InChIInChI=1S/C11H20ClNO/c12-7-3-5-9-13-8-4-1-2-6-11(13)10-14/h3,5,11,14H,1-2,4,6-10H2/b5-3+
InChIKeyUXIFEZRHJMUWBN-HWKANZROSA-N
XLogP2.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(E)-3-chloroprop-2-enyl]piperidin-2-yl]methanol
CID 61355740
[1-(3-Chloroprop-2-enyl)piperidin-2-yl]methanol
CID 76898311
[1-(4-Chlorobut-2-enyl)piperidin-2-yl]methanol
CID 77051403
3-[1-(4-Chlorobut-2-enyl)pyrrolidin-2-yl]propan-1-ol
CID 77051413
2-[1-(4-Chlorobut-2-enyl)piperidin-2-yl]ethanol
CID 77051792
[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
CID 106439893
[1-[(E)-3-chloroprop-2-enyl]-6-methylpiperidin-2-yl]methanol
CID 110017020
1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol
CID 114338861
(1-Prop-2-enylazepan-2-yl)methanol
CID 116637314
[1-(3-Methylbut-2-enyl)azepan-2-yl]methanol
CID 116637347

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol (CID 116637125) is [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol is OCC1CCCCCN1C/C=C/CCl.
What is the InChIKey of [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol?
The InChIKey is UXIFEZRHJMUWBN-HWKANZROSA-N. The full InChI is InChI=1S/C11H20ClNO/c12-7-3-5-9-13-8-4-1-2-6-11(13)10-14/h3,5,11,14H,1-2,4,6-10H2/b5-3+.
What are the key properties of [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol?
[1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol has a molecular weight of 217.74 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-chlorobut-2-enyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).