3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine

C34H37Cl2NO4 — CID 25191617

IUPAC3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine
SMILESCOCCOc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIInChI=1S/C34H37Cl2NO4/c1-23-18-31(35)34(32(36)19-23)41-17-16-39-28-11-8-25(9-12-28)21-27(22-37)29-13-10-26(20-24(29)2)30-6-4-5-7-33(30)40-15-14-38-3/h4-13,18-20,27H,14-17,21-22,37H2,1-3H3
InChIKeyPNMPIKWWBRRSSD-UHFFFAOYSA-N
MW594.58 g/mol
LogP8.05
Rot. Bonds14

About 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine (PubChem CID 25191617) has the molecular formula C34H37Cl2NO4 and a molecular weight of 594.58 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine
PubChem CID25191617
Molecular FormulaC34H37Cl2NO4
Molecular Weight594.58 g/mol
Exact Mass593.21
IUPAC Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine
SMILESCOCCOc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIInChI=1S/C34H37Cl2NO4/c1-23-18-31(35)34(32(36)19-23)41-17-16-39-28-11-8-25(9-12-28)21-27(22-37)29-13-10-26(20-24(29)2)30-6-4-5-7-33(30)40-15-14-38-3/h4-13,18-20,27H,14-17,21-22,37H2,1-3H3
InChIKeyPNMPIKWWBRRSSD-UHFFFAOYSA-N
XLogP8.05
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine?
The IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine (CID 25191617) is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine is COCCOc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1.
What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine?
The InChIKey is PNMPIKWWBRRSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2NO4/c1-23-18-31(35)34(32(36)19-23)41-17-16-39-28-11-8-25(9-12-28)21-27(22-37)29-13-10-26(20-24(29)2)30-6-4-5-7-33(30)40-15-14-38-3/h4-13,18-20,27H,14-17,21-22,37H2,1-3H3.
What are the key properties of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine?
3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine has a molecular weight of 594.58 g/mol, XLogP of 8.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(2-methoxyethoxy)phenyl]-2-methylphenyl]propan-1-amine is sourced from PubChem (CID 25191617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).