2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol

C16H27NO — CID 139596372

IUPAC2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol
SMILESCC(CNCCO)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-13(12-17-9-10-18)11-14-5-7-15(8-6-14)16(2,3)4/h5-8,13,17-18H,9-12H2,1-4H3
InChIKeyOCZCNMRWDKYJBQ-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.74
Rot. Bonds6

About 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol

2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol (PubChem CID 139596372) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol
PubChem CID139596372
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol
SMILESCC(CNCCO)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-13(12-17-9-10-18)11-14-5-7-15(8-6-14)16(2,3)4/h5-8,13,17-18H,9-12H2,1-4H3
InChIKeyOCZCNMRWDKYJBQ-UHFFFAOYSA-N
XLogP2.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol?
The IUPAC name of 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol (CID 139596372) is 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol.
What is the SMILES notation for 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol?
The canonical SMILES for 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol is CC(CNCCO)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol?
The InChIKey is OCZCNMRWDKYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13(12-17-9-10-18)11-14-5-7-15(8-6-14)16(2,3)4/h5-8,13,17-18H,9-12H2,1-4H3.
What are the key properties of 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol?
2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol has a molecular weight of 249.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenyl)-2-methylpropyl]amino]ethanol is sourced from PubChem (CID 139596372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).