2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol

C12H19NOS — CID 12652152

IUPAC2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol
SMILESCSc1cc(C(C)(C)C)cc(CN)c1O
InChIInChI=1S/C12H19NOS/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,7,13H2,1-4H3
InChIKeyZENBEAYMYRZPNL-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.87
Rot. Bonds2

About 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol

2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol (PubChem CID 12652152) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol
PubChem CID12652152
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol
SMILESCSc1cc(C(C)(C)C)cc(CN)c1O
InChIInChI=1S/C12H19NOS/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,7,13H2,1-4H3
InChIKeyZENBEAYMYRZPNL-UHFFFAOYSA-N
XLogP2.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol 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-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol
CID 102374344
[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanamine
CID 162349795
5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol
CID 101177589
2-(aminomethyl)-4-tert-butyl-6-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 70566550
2,6-bis(2-aminobutyl)-4-tert-butylphenol;dihydrochloride
CID 170889153
4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol
CID 118282738
4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol
CID 12712019
2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol
CID 70481260
2-[(2S)-butan-2-yl]-6-[[3-[(2S)-butan-2-yl]-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol
CID 124635312
2-(3-aminopropyl)-4-tert-butyl-6-chlorophenol
CID 12868880
6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol
CID 21430737

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol?
The IUPAC name of 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol (CID 12652152) is 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol.
What is the SMILES notation for 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol?
The canonical SMILES for 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol is CSc1cc(C(C)(C)C)cc(CN)c1O.
What is the InChIKey of 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol?
The InChIKey is ZENBEAYMYRZPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,7,13H2,1-4H3.
What are the key properties of 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol?
2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol has a molecular weight of 225.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol is sourced from PubChem (CID 12652152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).