1-[4-(azepan-1-yl)-3-bromophenyl]ethanol

C14H20BrNO — CID 62907818

IUPAC1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
SMILESCC(O)c1ccc(N2CCCCCC2)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-11(17)12-6-7-14(13(15)10-12)16-8-4-2-3-5-9-16/h6-7,10-11,17H,2-5,8-9H2,1H3
InChIKeyCNZKSKRSADBZGR-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.88
Rot. Bonds2

About 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol

1-[4-(azepan-1-yl)-3-bromophenyl]ethanol (PubChem CID 62907818) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
PubChem CID62907818
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
SMILESCC(O)c1ccc(N2CCCCCC2)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-11(17)12-6-7-14(13(15)10-12)16-8-4-2-3-5-9-16/h6-7,10-11,17H,2-5,8-9H2,1H3
InChIKeyCNZKSKRSADBZGR-UHFFFAOYSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol?
The IUPAC name of 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol (CID 62907818) is 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol.
What is the SMILES notation for 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol?
The canonical SMILES for 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol is CC(O)c1ccc(N2CCCCCC2)c(Br)c1.
What is the InChIKey of 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol?
The InChIKey is CNZKSKRSADBZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11(17)12-6-7-14(13(15)10-12)16-8-4-2-3-5-9-16/h6-7,10-11,17H,2-5,8-9H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol?
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol has a molecular weight of 298.22 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-3-bromophenyl]ethanol is sourced from PubChem (CID 62907818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).