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

C12H22ClNO — CID 114338861

IUPAC1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1C/C=C/Cl
InChIInChI=1S/C12H22ClNO/c1-11(15)10-12-6-3-2-4-8-14(12)9-5-7-13/h5,7,11-12,15H,2-4,6,8-10H2,1H3/b7-5+
InChIKeySFSLWBZMSQRGOB-FNORWQNLSA-N
MW231.77 g/mol
LogP2.75
Rot. Bonds4

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

1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol (PubChem CID 114338861) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol
PubChem CID114338861
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1C/C=C/Cl
InChIInChI=1S/C12H22ClNO/c1-11(15)10-12-6-3-2-4-8-14(12)9-5-7-13/h5,7,11-12,15H,2-4,6,8-10H2,1H3/b7-5+
InChIKeySFSLWBZMSQRGOB-FNORWQNLSA-N
XLogP2.75
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6-Chloro-2-hydroxyundecan-4-yl)-dimethyl-prop-2-enylazanium chloride
CID 174608454
1-[1-(2,3-Dichloroprop-2-enyl)azepan-2-yl]propan-2-ol
CID 104893915
1-[1-(3-Chloro-2-methylprop-2-enyl)azepan-2-yl]propan-2-ol
CID 106440950
1-[1-[(E)-3-chloroprop-2-enyl]pyrrolidin-2-yl]propan-2-ol
CID 112417133
1-[1-[(E)-3-chloroprop-2-enyl]piperidin-2-yl]propan-2-ol
CID 114338142
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-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol
CID 114338847
1-[1-(3-Methylbut-2-enyl)azepan-2-yl]propan-2-ol
CID 114338892
1-(1-But-3-enylazepan-2-yl)propan-2-ol
CID 114338995

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol (CID 114338861) is 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1C/C=C/Cl.
What is the InChIKey of 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol?
The InChIKey is SFSLWBZMSQRGOB-FNORWQNLSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-11(15)10-12-6-3-2-4-8-14(12)9-5-7-13/h5,7,11-12,15H,2-4,6,8-10H2,1H3/b7-5+.
What are the key properties of 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol?
1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol has a molecular weight of 231.77 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).