1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol

C17H29NO2 — CID 82312760

IUPAC1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol
SMILESCCc1ccc(C(O)C(NC(C)(C)CO)C(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-6-13-7-9-14(10-8-13)16(20)15(12(2)3)18-17(4,5)11-19/h7-10,12,15-16,18-20H,6,11H2,1-5H3
InChIKeyNGRAYSLLNBBUJQ-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.67
Rot. Bonds7

About 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol

1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol (PubChem CID 82312760) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol
PubChem CID82312760
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol
SMILESCCc1ccc(C(O)C(NC(C)(C)CO)C(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-6-13-7-9-14(10-8-13)16(20)15(12(2)3)18-17(4,5)11-19/h7-10,12,15-16,18-20H,6,11H2,1-5H3
InChIKeyNGRAYSLLNBBUJQ-UHFFFAOYSA-N
XLogP2.67
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
2-amino-1-(4-ethylphenyl)propan-1-ol
CID 43209069
1-(3,3-dimethylbutan-2-yl)-4-ethylbenzene
CID 59048816
1-(4-ethylphenyl)-2-(2-hydroxyethylamino)propan-1-ol
CID 82312644
tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337628
1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol
CID 82315751
2-[(4-ethylphenyl)methyl]-2,3-dimethylbutan-1-ol
CID 83150614
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
1-(4-ethylphenyl)-3,3-dimethylbutan-1-ol
CID 61088685
2-[[1-(4-fluoro-3-methylphenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol
CID 82315070
(2R)-2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928673
2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 76887263

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol (CID 82312760) is 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol is CCc1ccc(C(O)C(NC(C)(C)CO)C(C)C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol?
The InChIKey is NGRAYSLLNBBUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-13-7-9-14(10-8-13)16(20)15(12(2)3)18-17(4,5)11-19/h7-10,12,15-16,18-20H,6,11H2,1-5H3.
What are the key properties of 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol?
1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol has a molecular weight of 279.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 82312760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).