4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol

C14H20BrNO2 — CID 3772517

IUPAC4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol
SMILESCOc1cc(CN2CCCCCC2)cc(Br)c1O
InChIInChI=1S/C14H20BrNO2/c1-18-13-9-11(8-12(15)14(13)17)10-16-6-4-2-3-5-7-16/h8-9,17H,2-7,10H2,1H3
InChIKeyQJNPZXOWTYLYSZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.54
Rot. Bonds3

About 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol

4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol (PubChem CID 3772517) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol
PubChem CID3772517
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol
SMILESCOc1cc(CN2CCCCCC2)cc(Br)c1O
InChIInChI=1S/C14H20BrNO2/c1-18-13-9-11(8-12(15)14(13)17)10-16-6-4-2-3-5-7-16/h8-9,17H,2-7,10H2,1H3
InChIKeyQJNPZXOWTYLYSZ-UHFFFAOYSA-N
XLogP3.54
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 1520132
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CID 10883406
CID 10883406
CID 782430
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CID 783416
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CID 10915682
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CID 119031816
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CID 137639651
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CID 50180
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CID 653024
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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol?
The IUPAC name of 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol (CID 3772517) is 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol is COc1cc(CN2CCCCCC2)cc(Br)c1O.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol?
The InChIKey is QJNPZXOWTYLYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-18-13-9-11(8-12(15)14(13)17)10-16-6-4-2-3-5-7-16/h8-9,17H,2-7,10H2,1H3.
What are the key properties of 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol?
4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol has a molecular weight of 314.22 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2-bromo-6-methoxyphenol is sourced from PubChem (CID 3772517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).