2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol

C16H25NO2 — CID 107711960

IUPAC2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol
SMILESCC(c1c(O)cccc1O)N1CCCC(C)(C)CC1
InChIInChI=1S/C16H25NO2/c1-12(15-13(18)6-4-7-14(15)19)17-10-5-8-16(2,3)9-11-17/h4,6-7,12,18-19H,5,8-11H2,1-3H3
InChIKeyGZGRSKIASBDOLV-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.67
Rot. Bonds2

About 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol

2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol (PubChem CID 107711960) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol
PubChem CID107711960
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol
SMILESCC(c1c(O)cccc1O)N1CCCC(C)(C)CC1
InChIInChI=1S/C16H25NO2/c1-12(15-13(18)6-4-7-14(15)19)17-10-5-8-16(2,3)9-11-17/h4,6-7,12,18-19H,5,8-11H2,1-3H3
InChIKeyGZGRSKIASBDOLV-UHFFFAOYSA-N
XLogP3.67
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol (CID 107711960) is 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol is CC(c1c(O)cccc1O)N1CCCC(C)(C)CC1.
What is the InChIKey of 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol?
The InChIKey is GZGRSKIASBDOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(15-13(18)6-4-7-14(15)19)17-10-5-8-16(2,3)9-11-17/h4,6-7,12,18-19H,5,8-11H2,1-3H3.
What are the key properties of 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol?
2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol has a molecular weight of 263.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).