2-(1-aminoethyl)-4-(3-methylphenyl)phenol

C15H17NO — CID 115036226

IUPAC2-(1-aminoethyl)-4-(3-methylphenyl)phenol
SMILESCc1cccc(-c2ccc(O)c(C(C)N)c2)c1
InChIInChI=1S/C15H17NO/c1-10-4-3-5-12(8-10)13-6-7-15(17)14(9-13)11(2)16/h3-9,11,17H,16H2,1-2H3
InChIKeyVALLVIKDHCLYQU-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.39
Rot. Bonds2

About 2-(1-aminoethyl)-4-(3-methylphenyl)phenol

2-(1-aminoethyl)-4-(3-methylphenyl)phenol (PubChem CID 115036226) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-(3-methylphenyl)phenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-(3-methylphenyl)phenol
PubChem CID115036226
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name2-(1-aminoethyl)-4-(3-methylphenyl)phenol
SMILESCc1cccc(-c2ccc(O)c(C(C)N)c2)c1
InChIInChI=1S/C15H17NO/c1-10-4-3-5-12(8-10)13-6-7-15(17)14(9-13)11(2)16/h3-9,11,17H,16H2,1-2H3
InChIKeyVALLVIKDHCLYQU-UHFFFAOYSA-N
XLogP3.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-(3-methylphenyl)phenol?
The IUPAC name of 2-(1-aminoethyl)-4-(3-methylphenyl)phenol (CID 115036226) is 2-(1-aminoethyl)-4-(3-methylphenyl)phenol.
What is the SMILES notation for 2-(1-aminoethyl)-4-(3-methylphenyl)phenol?
The canonical SMILES for 2-(1-aminoethyl)-4-(3-methylphenyl)phenol is Cc1cccc(-c2ccc(O)c(C(C)N)c2)c1.
What is the InChIKey of 2-(1-aminoethyl)-4-(3-methylphenyl)phenol?
The InChIKey is VALLVIKDHCLYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-10-4-3-5-12(8-10)13-6-7-15(17)14(9-13)11(2)16/h3-9,11,17H,16H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-4-(3-methylphenyl)phenol?
2-(1-aminoethyl)-4-(3-methylphenyl)phenol has a molecular weight of 227.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-(3-methylphenyl)phenol is sourced from PubChem (CID 115036226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).