2-[(1S)-1-aminoethyl]-4-tert-butylphenol

C12H19NO — CID 95421722

IUPAC2-[(1S)-1-aminoethyl]-4-tert-butylphenol
SMILESC[C@H](N)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C12H19NO/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h5-8,14H,13H2,1-4H3/t8-/m0/s1
InChIKeyMUEFQXNQECRJLK-QMMMGPOBSA-N
MW193.29 g/mol
LogP2.71
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4-tert-butylphenol

2-[(1S)-1-aminoethyl]-4-tert-butylphenol (PubChem CID 95421722) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-tert-butylphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-tert-butylphenol
PubChem CID95421722
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(1S)-1-aminoethyl]-4-tert-butylphenol
SMILESC[C@H](N)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C12H19NO/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h5-8,14H,13H2,1-4H3/t8-/m0/s1
InChIKeyMUEFQXNQECRJLK-QMMMGPOBSA-N
XLogP2.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-aminoethyl]-4-tert-butylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117377747
2-[(1S)-1-amino-2-hydroxyethyl]-4-tert-butylphenol
CID 66514668
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962
2-[(1S)-1-aminoethyl]-4-tert-butylaniline
CID 130769790
4-tert-butyl-2-[(5-tert-butyl-2-hydroxyphenyl)-phosphanylmethyl]phenol
CID 23082212
1-(5-tert-butyl-2-fluorophenyl)ethanamine
CID 83988556
2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol
CID 117296793
2-[(1S)-1-aminoethyl]-4-sulfanylphenol
CID 130635425
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
2-(5-tert-butyl-2-hydroxyphenyl)-4,4-dimethylpentanoic acid
CID 175095952
4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;propane
CID 160951068
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-tert-butylphenol?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-tert-butylphenol (CID 95421722) is 2-[(1S)-1-aminoethyl]-4-tert-butylphenol.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-tert-butylphenol?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-tert-butylphenol is C[C@H](N)c1cc(C(C)(C)C)ccc1O.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-tert-butylphenol?
The InChIKey is MUEFQXNQECRJLK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h5-8,14H,13H2,1-4H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-tert-butylphenol?
2-[(1S)-1-aminoethyl]-4-tert-butylphenol has a molecular weight of 193.29 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-tert-butylphenol is sourced from PubChem (CID 95421722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).