4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol

C14H23NO2 — CID 63843469

IUPAC4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
SMILESCCC(CC)C(C)NCc1ccc(O)c(O)c1
InChIInChI=1S/C14H23NO2/c1-4-12(5-2)10(3)15-9-11-6-7-13(16)14(17)8-11/h6-8,10,12,15-17H,4-5,9H2,1-3H3
InChIKeyJEFASRDALKWYED-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.01
Rot. Bonds6

About 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol

4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol (PubChem CID 63843469) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
PubChem CID63843469
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
SMILESCCC(CC)C(C)NCc1ccc(O)c(O)c1
InChIInChI=1S/C14H23NO2/c1-4-12(5-2)10(3)15-9-11-6-7-13(16)14(17)8-11/h6-8,10,12,15-17H,4-5,9H2,1-3H3
InChIKeyJEFASRDALKWYED-UHFFFAOYSA-N
XLogP3.01
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.01
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-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
3-ethyl-N-(naphthalen-2-ylmethyl)pentan-2-amine
CID 63843096
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
CID 62196921
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
CID 113357899
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 43750577
2-[(3-ethylpentan-2-ylamino)methyl]-6-methylpyridin-3-ol
CID 78952615
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol (CID 63843469) is 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol is CCC(CC)C(C)NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol?
The InChIKey is JEFASRDALKWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-12(5-2)10(3)15-9-11-6-7-13(16)14(17)8-11/h6-8,10,12,15-17H,4-5,9H2,1-3H3.
What are the key properties of 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol?
4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol has a molecular weight of 237.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 63843469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).