2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol

C13H21NO2 — CID 107711667

IUPAC2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol
SMILESCCCCN(C)C(C)c1c(O)cccc1O
InChIInChI=1S/C13H21NO2/c1-4-5-9-14(3)10(2)13-11(15)7-6-8-12(13)16/h6-8,10,15-16H,4-5,9H2,1-3H3
InChIKeyADLUIWFLSPEETF-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.89
Rot. Bonds5

About 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol

2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol (PubChem CID 107711667) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol
PubChem CID107711667
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol
SMILESCCCCN(C)C(C)c1c(O)cccc1O
InChIInChI=1S/C13H21NO2/c1-4-5-9-14(3)10(2)13-11(15)7-6-8-12(13)16/h6-8,10,15-16H,4-5,9H2,1-3H3
InChIKeyADLUIWFLSPEETF-UHFFFAOYSA-N
XLogP2.89
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.89
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

2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol
CID 107711825
2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol
CID 107711428
2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol
CID 107711717
2-[1-[ethyl(propyl)amino]ethyl]benzene-1,3-diol
CID 107711720
2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol
CID 107712009
2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid
CID 107711518
2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]-N,N-dimethylacetamide
CID 107711729
2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol
CID 107711458
N-butan-2-yl-N-butyl-2,6-dihydroxybenzamide
CID 107689251
2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol
CID 107712006
N-[1-(4-ethylphenyl)ethyl]-N-methylpentan-1-amine
CID 143844338
2-undecan-5-ylbenzene-1,3-diol
CID 67418377

Frequently Asked Questions

What is the IUPAC name of 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol (CID 107711667) is 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol is CCCCN(C)C(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol?
The InChIKey is ADLUIWFLSPEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-5-9-14(3)10(2)13-11(15)7-6-8-12(13)16/h6-8,10,15-16H,4-5,9H2,1-3H3.
What are the key properties of 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol?
2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol has a molecular weight of 223.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).