2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol

C25H30N2O — CID 59364759

IUPAC2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol
SMILESCCc1cc(Cc2ccc(NC(C)c3ccccc3O)c(CC)c2)ccc1N
InChIInChI=1S/C25H30N2O/c1-4-20-15-18(10-12-23(20)26)14-19-11-13-24(21(5-2)16-19)27-17(3)22-8-6-7-9-25(22)28/h6-13,15-17,27-28H,4-5,14,26H2,1-3H3
InChIKeyVGINFKLHKNAICT-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.86
Rot. Bonds7

About 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol

2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol (PubChem CID 59364759) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol.

Molecular Properties

Compound Name2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol
PubChem CID59364759
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol
SMILESCCc1cc(Cc2ccc(NC(C)c3ccccc3O)c(CC)c2)ccc1N
InChIInChI=1S/C25H30N2O/c1-4-20-15-18(10-12-23(20)26)14-19-11-13-24(21(5-2)16-19)27-17(3)22-8-6-7-9-25(22)28/h6-13,15-17,27-28H,4-5,14,26H2,1-3H3
InChIKeyVGINFKLHKNAICT-UHFFFAOYSA-N
XLogP5.86
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol?
The IUPAC name of 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol (CID 59364759) is 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol.
What is the SMILES notation for 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol?
The canonical SMILES for 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol is CCc1cc(Cc2ccc(NC(C)c3ccccc3O)c(CC)c2)ccc1N.
What is the InChIKey of 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol?
The InChIKey is VGINFKLHKNAICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O/c1-4-20-15-18(10-12-23(20)26)14-19-11-13-24(21(5-2)16-19)27-17(3)22-8-6-7-9-25(22)28/h6-13,15-17,27-28H,4-5,14,26H2,1-3H3.
What are the key properties of 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol?
2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol has a molecular weight of 374.53 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol is sourced from PubChem (CID 59364759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).