4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol

C12H17NO — CID 131361575

IUPAC4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
SMILESC=C(C)C[C@@H](N)c1ccc(O)c(C)c1
InChIInChI=1S/C12H17NO/c1-8(2)6-11(13)10-4-5-12(14)9(3)7-10/h4-5,7,11,14H,1,6,13H2,2-3H3/t11-/m1/s1
InChIKeyQPXYFBIYMBWIMI-LLVKDONJSA-N
MW191.27 g/mol
LogP2.67
Rot. Bonds3

About 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol

4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol (PubChem CID 131361575) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
PubChem CID131361575
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
SMILESC=C(C)C[C@@H](N)c1ccc(O)c(C)c1
InChIInChI=1S/C12H17NO/c1-8(2)6-11(13)10-4-5-12(14)9(3)7-10/h4-5,7,11,14H,1,6,13H2,2-3H3/t11-/m1/s1
InChIKeyQPXYFBIYMBWIMI-LLVKDONJSA-N
XLogP2.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-fluorophenol;hydrochloride
CID 171198768
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
CID 171205077
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721
4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride
CID 171213095
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride
CID 171220395
4-(1-amino-3-hydroxypropyl)-2-methylphenol
CID 55282245
1-amino-1-(4-hydroxy-3-methylphenyl)propan-2-one
CID 55295295

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol?
The IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol (CID 131361575) is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol.
What is the SMILES notation for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol?
The canonical SMILES for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol is C=C(C)C[C@@H](N)c1ccc(O)c(C)c1.
What is the InChIKey of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol?
The InChIKey is QPXYFBIYMBWIMI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO/c1-8(2)6-11(13)10-4-5-12(14)9(3)7-10/h4-5,7,11,14H,1,6,13H2,2-3H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol?
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol has a molecular weight of 191.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol is sourced from PubChem (CID 131361575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).