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

C27H34N2O — CID 59364811

IUPAC4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol
SMILESCCCC(Nc1ccc(Cc2ccc(N)c(CC)c2)cc1CC)c1ccc(O)cc1
InChIInChI=1S/C27H34N2O/c1-4-7-26(23-10-12-24(30)13-11-23)29-27-15-9-20(18-22(27)6-3)16-19-8-14-25(28)21(5-2)17-19/h8-15,17-18,26,29-30H,4-7,16,28H2,1-3H3
InChIKeyGJQWOLHQJYWFFQ-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.64
Rot. Bonds9

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

4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol (PubChem CID 59364811) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol.

Molecular Properties

Compound Name4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol
PubChem CID59364811
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol
SMILESCCCC(Nc1ccc(Cc2ccc(N)c(CC)c2)cc1CC)c1ccc(O)cc1
InChIInChI=1S/C27H34N2O/c1-4-7-26(23-10-12-24(30)13-11-23)29-27-15-9-20(18-22(27)6-3)16-19-8-14-25(28)21(5-2)17-19/h8-15,17-18,26,29-30H,4-7,16,28H2,1-3H3
InChIKeyGJQWOLHQJYWFFQ-UHFFFAOYSA-N
XLogP6.64
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol?
The IUPAC name of 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol (CID 59364811) is 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol.
What is the SMILES notation for 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol?
The canonical SMILES for 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol is CCCC(Nc1ccc(Cc2ccc(N)c(CC)c2)cc1CC)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol?
The InChIKey is GJQWOLHQJYWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O/c1-4-7-26(23-10-12-24(30)13-11-23)29-27-15-9-20(18-22(27)6-3)16-19-8-14-25(28)21(5-2)17-19/h8-15,17-18,26,29-30H,4-7,16,28H2,1-3H3.
What are the key properties of 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol?
4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol has a molecular weight of 402.58 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]butyl]phenol is sourced from PubChem (CID 59364811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).