N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine

C27H32Cl2N2O — CID 21486702

IUPACN-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(C(Cl)(c2ccccc2)C(Cl)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H32Cl2N2O/c1-4-31(5-2)20-19-30-24-15-13-23(14-16-24)27(29,22-9-7-6-8-10-22)26(28)21-11-17-25(32-3)18-12-21/h6-18,26,30H,4-5,19-20H2,1-3H3
InChIKeyCGGXSLUSJKYASA-UHFFFAOYSA-N
MW471.47 g/mol
LogP6.91
Rot. Bonds11

About N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine

N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 21486702) has the molecular formula C27H32Cl2N2O and a molecular weight of 471.47 g/mol. Its IUPAC name is N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine
PubChem CID21486702
Molecular FormulaC27H32Cl2N2O
Molecular Weight471.47 g/mol
Exact Mass470.19
IUPAC NameN-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(C(Cl)(c2ccccc2)C(Cl)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H32Cl2N2O/c1-4-31(5-2)20-19-30-24-15-13-23(14-16-24)27(29,22-9-7-6-8-10-22)26(28)21-11-17-25(32-3)18-12-21/h6-18,26,30H,4-5,19-20H2,1-3H3
InChIKeyCGGXSLUSJKYASA-UHFFFAOYSA-N
XLogP6.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine (CID 21486702) is N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1ccc(C(Cl)(c2ccccc2)C(Cl)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is CGGXSLUSJKYASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O/c1-4-31(5-2)20-19-30-24-15-13-23(14-16-24)27(29,22-9-7-6-8-10-22)26(28)21-11-17-25(32-3)18-12-21/h6-18,26,30H,4-5,19-20H2,1-3H3.
What are the key properties of N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine?
N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 471.47 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 21486702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).