2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol

C15H25NO2 — CID 43202515

IUPAC2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
SMILESCC(C)CCC(C)NC(C)c1cc(O)ccc1O
InChIInChI=1S/C15H25NO2/c1-10(2)5-6-11(3)16-12(4)14-9-13(17)7-8-15(14)18/h7-12,16-18H,5-6H2,1-4H3
InChIKeyAQUWLTQOCMPKIZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.57
Rot. Bonds6

About 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol

2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol (PubChem CID 43202515) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
PubChem CID43202515
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
SMILESCC(C)CCC(C)NC(C)c1cc(O)ccc1O
InChIInChI=1S/C15H25NO2/c1-10(2)5-6-11(3)16-12(4)14-9-13(17)7-8-15(14)18/h7-12,16-18H,5-6H2,1-4H3
InChIKeyAQUWLTQOCMPKIZ-UHFFFAOYSA-N
XLogP3.57
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol
CID 106023539
2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol
CID 63010168
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
CID 104827658
4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
CID 54963661
2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol
CID 81378471
4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol
CID 113429362
2-[1-[[(1R)-1-cyclopentylethyl]amino]ethyl]benzene-1,4-diol
CID 81394389
2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
CID 81399035
2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol
CID 66090624
2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol
CID 87462406
4-methyl-2-[1-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 43504749

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol (CID 43202515) is 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol is CC(C)CCC(C)NC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol?
The InChIKey is AQUWLTQOCMPKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-10(2)5-6-11(3)16-12(4)14-9-13(17)7-8-15(14)18/h7-12,16-18H,5-6H2,1-4H3.
What are the key properties of 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol?
2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol has a molecular weight of 251.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 43202515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).