1-(azepan-1-yl)-3-bromopropan-1-ol

C9H18BrNO — CID 91001208

IUPAC1-(azepan-1-yl)-3-bromopropan-1-ol
SMILESOC(CCBr)N1CCCCCC1
InChIInChI=1S/C9H18BrNO/c10-6-5-9(12)11-7-3-1-2-4-8-11/h9,12H,1-8H2
InChIKeyBZQYTOPRDHMJTD-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.97
Rot. Bonds3

About 1-(azepan-1-yl)-3-bromopropan-1-ol

1-(azepan-1-yl)-3-bromopropan-1-ol (PubChem CID 91001208) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-bromopropan-1-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-bromopropan-1-ol
PubChem CID91001208
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name1-(azepan-1-yl)-3-bromopropan-1-ol
SMILESOC(CCBr)N1CCCCCC1
InChIInChI=1S/C9H18BrNO/c10-6-5-9(12)11-7-3-1-2-4-8-11/h9,12H,1-8H2
InChIKeyBZQYTOPRDHMJTD-UHFFFAOYSA-N
XLogP1.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-bromopropan-1-ol?
The IUPAC name of 1-(azepan-1-yl)-3-bromopropan-1-ol (CID 91001208) is 1-(azepan-1-yl)-3-bromopropan-1-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-bromopropan-1-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-bromopropan-1-ol is OC(CCBr)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-bromopropan-1-ol?
The InChIKey is BZQYTOPRDHMJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO/c10-6-5-9(12)11-7-3-1-2-4-8-11/h9,12H,1-8H2.
What are the key properties of 1-(azepan-1-yl)-3-bromopropan-1-ol?
1-(azepan-1-yl)-3-bromopropan-1-ol has a molecular weight of 236.15 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-bromopropan-1-ol is sourced from PubChem (CID 91001208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).