5-(azepan-1-ylmethyl)-2-bromophenol

C13H18BrNO — CID 117220063

IUPAC5-(azepan-1-ylmethyl)-2-bromophenol
SMILESOc1cc(CN2CCCCCC2)ccc1Br
InChIInChI=1S/C13H18BrNO/c14-12-6-5-11(9-13(12)16)10-15-7-3-1-2-4-8-15/h5-6,9,16H,1-4,7-8,10H2
InChIKeyBFRQCEQDVRYESF-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.53
Rot. Bonds2

About 5-(azepan-1-ylmethyl)-2-bromophenol

5-(azepan-1-ylmethyl)-2-bromophenol (PubChem CID 117220063) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-2-bromophenol.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-2-bromophenol
PubChem CID117220063
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name5-(azepan-1-ylmethyl)-2-bromophenol
SMILESOc1cc(CN2CCCCCC2)ccc1Br
InChIInChI=1S/C13H18BrNO/c14-12-6-5-11(9-13(12)16)10-15-7-3-1-2-4-8-15/h5-6,9,16H,1-4,7-8,10H2
InChIKeyBFRQCEQDVRYESF-UHFFFAOYSA-N
XLogP3.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
CID 47003390
2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970
4,5-dibromo-2-(piperidin-1-ylmethyl)phenol
CID 175396121
1-[[4-bromo-3-(methoxymethyl)phenyl]methyl]pyrrolidine
CID 170918995
2-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 115280835
1-[[4-(bromomethyl)phenyl]methyl]piperidine;hydrobromide
CID 163358516
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol
CID 115282413

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-2-bromophenol?
The IUPAC name of 5-(azepan-1-ylmethyl)-2-bromophenol (CID 117220063) is 5-(azepan-1-ylmethyl)-2-bromophenol.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-2-bromophenol?
The canonical SMILES for 5-(azepan-1-ylmethyl)-2-bromophenol is Oc1cc(CN2CCCCCC2)ccc1Br.
What is the InChIKey of 5-(azepan-1-ylmethyl)-2-bromophenol?
The InChIKey is BFRQCEQDVRYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c14-12-6-5-11(9-13(12)16)10-15-7-3-1-2-4-8-15/h5-6,9,16H,1-4,7-8,10H2.
What are the key properties of 5-(azepan-1-ylmethyl)-2-bromophenol?
5-(azepan-1-ylmethyl)-2-bromophenol has a molecular weight of 284.20 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-2-bromophenol is sourced from PubChem (CID 117220063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).