2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol

C15H23NO2 — CID 107711969

IUPAC2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol
SMILESCC1CCCCCN1C(C)c1c(O)cccc1O
InChIInChI=1S/C15H23NO2/c1-11-7-4-3-5-10-16(11)12(2)15-13(17)8-6-9-14(15)18/h6,8-9,11-12,17-18H,3-5,7,10H2,1-2H3
InChIKeyFPJHPXVJQUAEFE-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.42
Rot. Bonds2

About 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol

2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol (PubChem CID 107711969) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol
PubChem CID107711969
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol
SMILESCC1CCCCCN1C(C)c1c(O)cccc1O
InChIInChI=1S/C15H23NO2/c1-11-7-4-3-5-10-16(11)12(2)15-13(17)8-6-9-14(15)18/h6,8-9,11-12,17-18H,3-5,7,10H2,1-2H3
InChIKeyFPJHPXVJQUAEFE-UHFFFAOYSA-N
XLogP3.42
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 107711644
4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol
CID 82981091
2-[1-[(2S)-2-methylpyrrolidin-1-yl]ethyl]pyridin-3-ol
CID 148926259
(2S)-1-[(1S)-1-(4-iodophenyl)ethyl]-2-methylpiperidine
CID 59890825
2-methyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 141078428
2-methyl-1-propan-2-ylazepane
CID 66910895
5-methyl-2-[1-(2-methylpyrrolidin-1-yl)ethyl]phenol
CID 82982334
ethane;2-methyl-1-propan-2-ylpiperidine
CID 143195459
2-(2,6-difluorophenyl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 16786148
(2R)-2-[(2R)-2-methylpiperidin-1-yl]-2-phenylacetic acid
CID 1091381
2-(2-methylpiperidin-1-yl)propan-1-ol
CID 44827710
2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol
CID 107711960

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol (CID 107711969) is 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol is CC1CCCCCN1C(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol?
The InChIKey is FPJHPXVJQUAEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-7-4-3-5-10-16(11)12(2)15-13(17)8-6-9-14(15)18/h6,8-9,11-12,17-18H,3-5,7,10H2,1-2H3.
What are the key properties of 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol?
2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol has a molecular weight of 249.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).