2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol

C14H23NO2 — CID 79253947

IUPAC2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NC(CO)C(C)C)c(O)c1
InChIInChI=1S/C14H23NO2/c1-9(2)13(8-16)15-11(4)12-6-5-10(3)7-14(12)17/h5-7,9,11,13,15-17H,8H2,1-4H3
InChIKeyXBYBEHYHDZTCFY-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.37
Rot. Bonds5

About 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol

2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol (PubChem CID 79253947) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
PubChem CID79253947
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NC(CO)C(C)C)c(O)c1
InChIInChI=1S/C14H23NO2/c1-9(2)13(8-16)15-11(4)12-6-5-10(3)7-14(12)17/h5-7,9,11,13,15-17H,8H2,1-4H3
InChIKeyXBYBEHYHDZTCFY-UHFFFAOYSA-N
XLogP2.37
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.37
H-Bond Donors ≤ 53
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-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol
CID 104582502
3-methyl-2-[1-(4-methylphenyl)ethylamino]butan-1-ol
CID 79253731
2-[1-(hexan-2-ylamino)ethyl]-5-methylphenol
CID 62196420
5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
CID 113463320
5-methyl-2-[1-(6-methylheptan-2-ylamino)ethyl]phenol
CID 43099355
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085
2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol
CID 54963614
N-[1-(2,4-dimethylphenyl)ethyl]-2-methylpentan-3-amine
CID 63449366
methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
CID 60780541
2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol
CID 81377013

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol (CID 79253947) is 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol is Cc1ccc(C(C)NC(CO)C(C)C)c(O)c1.
What is the InChIKey of 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol?
The InChIKey is XBYBEHYHDZTCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(2)13(8-16)15-11(4)12-6-5-10(3)7-14(12)17/h5-7,9,11,13,15-17H,8H2,1-4H3.
What are the key properties of 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol?
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol has a molecular weight of 237.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol is sourced from PubChem (CID 79253947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).