1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol

C25H28Cl2N2O — CID 158613502

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol
SMILESNc1c(Cl)cc(C(O)CN(CCCc2ccccc2)CCc2ccccc2)cc1Cl
InChIInChI=1S/C25H28Cl2N2O/c26-22-16-21(17-23(27)25(22)28)24(30)18-29(15-13-20-10-5-2-6-11-20)14-7-12-19-8-3-1-4-9-19/h1-6,8-11,16-17,24,30H,7,12-15,18,28H2
InChIKeyXFUDQSBKBXSWER-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.79
Rot. Bonds10

About 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol

1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol (PubChem CID 158613502) has the molecular formula C25H28Cl2N2O and a molecular weight of 443.42 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol
PubChem CID158613502
Molecular FormulaC25H28Cl2N2O
Molecular Weight443.42 g/mol
Exact Mass442.16
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol
SMILESNc1c(Cl)cc(C(O)CN(CCCc2ccccc2)CCc2ccccc2)cc1Cl
InChIInChI=1S/C25H28Cl2N2O/c26-22-16-21(17-23(27)25(22)28)24(30)18-29(15-13-20-10-5-2-6-11-20)14-7-12-19-8-3-1-4-9-19/h1-6,8-11,16-17,24,30H,7,12-15,18,28H2
InChIKeyXFUDQSBKBXSWER-UHFFFAOYSA-N
XLogP5.79
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol (CID 158613502) is 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol is Nc1c(Cl)cc(C(O)CN(CCCc2ccccc2)CCc2ccccc2)cc1Cl.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol?
The InChIKey is XFUDQSBKBXSWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O/c26-22-16-21(17-23(27)25(22)28)24(30)18-29(15-13-20-10-5-2-6-11-20)14-7-12-19-8-3-1-4-9-19/h1-6,8-11,16-17,24,30H,7,12-15,18,28H2.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol?
1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol has a molecular weight of 443.42 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol is sourced from PubChem (CID 158613502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).