1-amino-1-(3-methylphenyl)but-3-en-2-ol

C11H15NO — CID 130062679

IUPAC1-amino-1-(3-methylphenyl)but-3-en-2-ol
SMILESC=CC(O)C(N)c1cccc(C)c1
InChIInChI=1S/C11H15NO/c1-3-10(13)11(12)9-6-4-5-8(2)7-9/h3-7,10-11,13H,1,12H2,2H3
InChIKeySXPGTZBKEOHMTA-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.54
Rot. Bonds3

About 1-amino-1-(3-methylphenyl)but-3-en-2-ol

1-amino-1-(3-methylphenyl)but-3-en-2-ol (PubChem CID 130062679) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-amino-1-(3-methylphenyl)but-3-en-2-ol.

Molecular Properties

Compound Name1-amino-1-(3-methylphenyl)but-3-en-2-ol
PubChem CID130062679
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-amino-1-(3-methylphenyl)but-3-en-2-ol
SMILESC=CC(O)C(N)c1cccc(C)c1
InChIInChI=1S/C11H15NO/c1-3-10(13)11(12)9-6-4-5-8(2)7-9/h3-7,10-11,13H,1,12H2,2H3
InChIKeySXPGTZBKEOHMTA-UHFFFAOYSA-N
XLogP1.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(3-methylphenyl)but-3-en-2-ol?
The IUPAC name of 1-amino-1-(3-methylphenyl)but-3-en-2-ol (CID 130062679) is 1-amino-1-(3-methylphenyl)but-3-en-2-ol.
What is the SMILES notation for 1-amino-1-(3-methylphenyl)but-3-en-2-ol?
The canonical SMILES for 1-amino-1-(3-methylphenyl)but-3-en-2-ol is C=CC(O)C(N)c1cccc(C)c1.
What is the InChIKey of 1-amino-1-(3-methylphenyl)but-3-en-2-ol?
The InChIKey is SXPGTZBKEOHMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-3-10(13)11(12)9-6-4-5-8(2)7-9/h3-7,10-11,13H,1,12H2,2H3.
What are the key properties of 1-amino-1-(3-methylphenyl)but-3-en-2-ol?
1-amino-1-(3-methylphenyl)but-3-en-2-ol has a molecular weight of 177.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(3-methylphenyl)but-3-en-2-ol is sourced from PubChem (CID 130062679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).