2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol

C14H23NO2 — CID 104827658

IUPAC2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
SMILESCC(NC(C)C(C)(C)C)c1cc(O)ccc1O
InChIInChI=1S/C14H23NO2/c1-9(15-10(2)14(3,4)5)12-8-11(16)6-7-13(12)17/h6-10,15-17H,1-5H3
InChIKeyUREXBAYMJCQTMZ-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.18
Rot. Bonds3

About 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol

2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol (PubChem CID 104827658) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
PubChem CID104827658
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
SMILESCC(NC(C)C(C)(C)C)c1cc(O)ccc1O
InChIInChI=1S/C14H23NO2/c1-9(15-10(2)14(3,4)5)12-8-11(16)6-7-13(12)17/h6-10,15-17H,1-5H3
InChIKeyUREXBAYMJCQTMZ-UHFFFAOYSA-N
XLogP3.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.18
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-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methoxyphenol
CID 104582409
2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
CID 43202515
2-[1-[(2-hydroxy-2-methylpropyl)amino]ethyl]benzene-1,4-diol
CID 65102724
2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol
CID 81378471
2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43731188
2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol
CID 106143682
2-[1-(2-tert-butylanilino)ethyl]benzene-1,4-diol
CID 43682928
2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpropanamide
CID 61210705
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol (CID 104827658) is 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol is CC(NC(C)C(C)(C)C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol?
The InChIKey is UREXBAYMJCQTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(15-10(2)14(3,4)5)12-8-11(16)6-7-13(12)17/h6-10,15-17H,1-5H3.
What are the key properties of 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol?
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol has a molecular weight of 237.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 104827658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).