3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol

C14H21NO2 — CID 103953663

IUPAC3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol
SMILESCCC1(CNCc2cccc(O)c2O)CCC1
InChIInChI=1S/C14H21NO2/c1-2-14(7-4-8-14)10-15-9-11-5-3-6-12(16)13(11)17/h3,5-6,15-17H,2,4,7-10H2,1H3
InChIKeyWKOKJIRLUWGWNH-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.77
Rot. Bonds5

About 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol

3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol (PubChem CID 103953663) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol
PubChem CID103953663
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol
SMILESCCC1(CNCc2cccc(O)c2O)CCC1
InChIInChI=1S/C14H21NO2/c1-2-14(7-4-8-14)10-15-9-11-5-3-6-12(16)13(11)17/h3,5-6,15-17H,2,4,7-10H2,1H3
InChIKeyWKOKJIRLUWGWNH-UHFFFAOYSA-N
XLogP2.77
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[(1-ethylcyclobutyl)methylamino]methyl]-6-methoxyphenol
CID 103741124
2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
CID 103735468
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol
CID 114756017
3-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzene-1,2-diol
CID 105415267
N-[(1-ethylcyclobutyl)methyl]-1-(1H-indol-4-yl)methanamine
CID 113252690
1-(2-chloro-3-fluorophenyl)-N-[(1-ethylcyclobutyl)methyl]methanamine
CID 114108020
2-[[(1-ethylcyclopentyl)methylamino]methyl]-4-fluorophenol
CID 103949020
4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
CID 113357947
N-[(1-ethylcyclobutyl)methyl]-1-(2-methyl-3-pyridinyl)methanamine
CID 115684507
1-(3-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 115696036
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-6-methoxyphenol
CID 114750189

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol (CID 103953663) is 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol is CCC1(CNCc2cccc(O)c2O)CCC1.
What is the InChIKey of 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is WKOKJIRLUWGWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-14(7-4-8-14)10-15-9-11-5-3-6-12(16)13(11)17/h3,5-6,15-17H,2,4,7-10H2,1H3.
What are the key properties of 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol?
3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 235.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 103953663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).