2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C16H27NO — CID 117377747

IUPAC2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(N)c1cc(C(C)(C)CC(C)(C)C)ccc1O
InChIInChI=1S/C16H27NO/c1-11(17)13-9-12(7-8-14(13)18)16(5,6)10-15(2,3)4/h7-9,11,18H,10,17H2,1-6H3
InChIKeyAQOZQYNRKDZUOI-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.13
Rot. Bonds3

About 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 117377747) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID117377747
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(N)c1cc(C(C)(C)CC(C)(C)C)ccc1O
InChIInChI=1S/C16H27NO/c1-11(17)13-9-12(7-8-14(13)18)16(5,6)10-15(2,3)4/h7-9,11,18H,10,17H2,1-6H3
InChIKeyAQOZQYNRKDZUOI-UHFFFAOYSA-N
XLogP4.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.13
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-aminopropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117413896
2-[(1S)-1-aminoethyl]-4-tert-butylphenol
CID 95421722
2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol
CID 117296793
2-[2-hydroxy-3-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 102323518
3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 141172794
2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159638292
benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 19086682
2-(4-aminobutan-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 117343729
2-[(1S)-1-amino-2-hydroxyethyl]-4-tert-butylphenol
CID 66514668
2-(1-hydroxypropan-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 117318683
2-(2-amino-1-hydroxyethyl)-4-(2-methylbutan-2-yl)phenol
CID 117320731
2-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-1-amine
CID 117445044

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 117377747) is 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(N)c1cc(C(C)(C)CC(C)(C)C)ccc1O.
What is the InChIKey of 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is AQOZQYNRKDZUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-11(17)13-9-12(7-8-14(13)18)16(5,6)10-15(2,3)4/h7-9,11,18H,10,17H2,1-6H3.
What are the key properties of 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 249.40 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 117377747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).