4-(2-amino-3-methylphenyl)but-3-en-1-ol

C11H15NO — CID 170476272

IUPAC4-(2-amino-3-methylphenyl)but-3-en-1-ol
SMILESCc1cccc(C=CCCO)c1N
InChIInChI=1S/C11H15NO/c1-9-5-4-7-10(11(9)12)6-2-3-8-13/h2,4-7,13H,3,8,12H2,1H3
InChIKeySMNNRVDVNWRNDY-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.97
Rot. Bonds3

About 4-(2-amino-3-methylphenyl)but-3-en-1-ol

4-(2-amino-3-methylphenyl)but-3-en-1-ol (PubChem CID 170476272) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-(2-amino-3-methylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name4-(2-amino-3-methylphenyl)but-3-en-1-ol
PubChem CID170476272
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name4-(2-amino-3-methylphenyl)but-3-en-1-ol
SMILESCc1cccc(C=CCCO)c1N
InChIInChI=1S/C11H15NO/c1-9-5-4-7-10(11(9)12)6-2-3-8-13/h2,4-7,13H,3,8,12H2,1H3
InChIKeySMNNRVDVNWRNDY-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methylphenyl)but-3-en-1-ol?
The IUPAC name of 4-(2-amino-3-methylphenyl)but-3-en-1-ol (CID 170476272) is 4-(2-amino-3-methylphenyl)but-3-en-1-ol.
What is the SMILES notation for 4-(2-amino-3-methylphenyl)but-3-en-1-ol?
The canonical SMILES for 4-(2-amino-3-methylphenyl)but-3-en-1-ol is Cc1cccc(C=CCCO)c1N.
What is the InChIKey of 4-(2-amino-3-methylphenyl)but-3-en-1-ol?
The InChIKey is SMNNRVDVNWRNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-9-5-4-7-10(11(9)12)6-2-3-8-13/h2,4-7,13H,3,8,12H2,1H3.
What are the key properties of 4-(2-amino-3-methylphenyl)but-3-en-1-ol?
4-(2-amino-3-methylphenyl)but-3-en-1-ol has a molecular weight of 177.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methylphenyl)but-3-en-1-ol is sourced from PubChem (CID 170476272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).