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

C12H21Cl2NO — CID 104893915

IUPAC1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CC(Cl)=CCl
InChIInChI=1S/C12H21Cl2NO/c1-10(16)7-12-5-3-2-4-6-15(12)9-11(14)8-13/h8,10,12,16H,2-7,9H2,1H3
InChIKeyPARYHNPFDZLWOY-UHFFFAOYSA-N
MW266.21 g/mol
LogP3.32
Rot. Bonds4

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

1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol (PubChem CID 104893915) has the molecular formula C12H21Cl2NO and a molecular weight of 266.21 g/mol. Its IUPAC name is 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol
PubChem CID104893915
Molecular FormulaC12H21Cl2NO
Molecular Weight266.21 g/mol
Exact Mass265.10
IUPAC Name1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CC(Cl)=CCl
InChIInChI=1S/C12H21Cl2NO/c1-10(16)7-12-5-3-2-4-6-15(12)9-11(14)8-13/h8,10,12,16H,2-7,9H2,1H3
InChIKeyPARYHNPFDZLWOY-UHFFFAOYSA-N
XLogP3.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,3-Dichloroprop-2-enyl)pyrrolidin-2-yl]propan-2-ol
CID 103839094
[1-(2,3-Dichloroprop-2-enyl)azepan-2-yl]methanol
CID 104891627
1-[1-(2,3-Dichloroprop-2-enyl)piperidin-2-yl]propan-2-ol
CID 104893914
1-[1-(3-Chloro-2-methylprop-2-enyl)azepan-2-yl]propan-2-ol
CID 106440950
1-[1-(2-Chloroprop-2-enyl)piperidin-2-yl]propan-2-ol
CID 114338299
1-[1-(2-Methylprop-2-enyl)azepan-2-yl]propan-2-ol
CID 114338751
1-(1-Prop-2-enylazepan-2-yl)propan-2-ol
CID 114338793
1-[1-[(E)-3-chloroprop-2-enyl]azepan-2-yl]propan-2-ol
CID 114338861
1-[1-(2-Chloroprop-2-enyl)azepan-2-yl]propan-2-ol
CID 114339002
[1-[(Z)-2,3-dichloroprop-2-enyl]azepan-2-yl]methanol
CID 133634091

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol (CID 104893915) is 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1CC(Cl)=CCl.
What is the InChIKey of 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol?
The InChIKey is PARYHNPFDZLWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl2NO/c1-10(16)7-12-5-3-2-4-6-15(12)9-11(14)8-13/h8,10,12,16H,2-7,9H2,1H3.
What are the key properties of 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol?
1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol has a molecular weight of 266.21 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dichloroprop-2-enyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 104893915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).