4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol

C13H19NO2 — CID 115978682

IUPAC4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol
SMILESCCC1(NCc2ccc(O)c(O)c2)CCC1
InChIInChI=1S/C13H19NO2/c1-2-13(6-3-7-13)14-9-10-4-5-11(15)12(16)8-10/h4-5,8,14-16H,2-3,6-7,9H2,1H3
InChIKeyPHVPSGFVTFBWNN-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.52
Rot. Bonds4

About 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol

4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol (PubChem CID 115978682) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol
PubChem CID115978682
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol
SMILESCCC1(NCc2ccc(O)c(O)c2)CCC1
InChIInChI=1S/C13H19NO2/c1-2-13(6-3-7-13)14-9-10-4-5-11(15)12(16)8-10/h4-5,8,14-16H,2-3,6-7,9H2,1H3
InChIKeyPHVPSGFVTFBWNN-UHFFFAOYSA-N
XLogP2.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2-diol
CID 115978825
4-[[(1-ethylcyclobutyl)amino]methyl]phenol
CID 115978684
1-ethyl-N-(naphthalen-2-ylmethyl)cyclobutan-1-amine
CID 113488696
N-[(3-bromo-4-methylphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 105401701
1-ethyl-N-[(4-methoxy-3-methylphenyl)methyl]cyclobutan-1-amine
CID 115673846
N-[(3-bromo-4-methoxyphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115673745
1-ethyl-N-[[3-(methoxymethyl)phenyl]methyl]cyclobutan-1-amine
CID 113248763
[1-[(3,4-dimethylphenyl)methylamino]cyclobutyl]methanol
CID 115733318
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506
2-bromo-4-[[(1-ethylcyclobutyl)amino]methyl]-6-methoxyphenol
CID 115673879
[1-[(3,4-dimethoxyphenyl)methylamino]cyclobutyl]methanol
CID 115733291

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol (CID 115978682) is 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol is CCC1(NCc2ccc(O)c(O)c2)CCC1.
What is the InChIKey of 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol?
The InChIKey is PHVPSGFVTFBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-13(6-3-7-13)14-9-10-4-5-11(15)12(16)8-10/h4-5,8,14-16H,2-3,6-7,9H2,1H3.
What are the key properties of 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol?
4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol has a molecular weight of 221.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethylcyclobutyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 115978682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).