2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol

C15H25NO — CID 104582413

IUPAC2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NC(C)C(C)(C)C)c(O)c1
InChIInChI=1S/C15H25NO/c1-10-7-8-13(14(17)9-10)11(2)16-12(3)15(4,5)6/h7-9,11-12,16-17H,1-6H3
InChIKeyMRGZIPPDTACTQE-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.79
Rot. Bonds3

About 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol

2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol (PubChem CID 104582413) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
PubChem CID104582413
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NC(C)C(C)(C)C)c(O)c1
InChIInChI=1S/C15H25NO/c1-10-7-8-13(14(17)9-10)11(2)16-12(3)15(4,5)6/h7-9,11-12,16-17H,1-6H3
InChIKeyMRGZIPPDTACTQE-UHFFFAOYSA-N
XLogP3.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methoxyphenol
CID 104582409
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
CID 113463320
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
CID 104827658
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
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
CID 60780541
2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol
CID 81377013
2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol
CID 81354100
5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol
CID 63999485
5-methyl-2-[1-[(2-methyl-1-thiophen-2-ylpropyl)amino]ethyl]phenol
CID 43722930

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol (CID 104582413) is 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol is Cc1ccc(C(C)NC(C)C(C)(C)C)c(O)c1.
What is the InChIKey of 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol?
The InChIKey is MRGZIPPDTACTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-10-7-8-13(14(17)9-10)11(2)16-12(3)15(4,5)6/h7-9,11-12,16-17H,1-6H3.
What are the key properties of 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol?
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol has a molecular weight of 235.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol is sourced from PubChem (CID 104582413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).