1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine

C33H37NO3 — CID 44534219

IUPAC1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine
SMILESCC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H37NO3/c1-27(34-23-22-28-14-20-33(21-15-28)37-32-12-6-3-7-13-32)26-29-16-18-31(19-17-29)36-25-9-8-24-35-30-10-4-2-5-11-30/h2-7,10-21,27,34H,8-9,22-26H2,1H3
InChIKeyMQOONXGYWYJEEH-UHFFFAOYSA-N
MW495.66 g/mol
LogP7.48
Rot. Bonds15

About 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine

1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine (PubChem CID 44534219) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine
PubChem CID44534219
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Name1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine
SMILESCC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H37NO3/c1-27(34-23-22-28-14-20-33(21-15-28)37-32-12-6-3-7-13-32)26-29-16-18-31(19-17-29)36-25-9-8-24-35-30-10-4-2-5-11-30/h2-7,10-21,27,34H,8-9,22-26H2,1H3
InChIKeyMQOONXGYWYJEEH-UHFFFAOYSA-N
XLogP7.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine?
The IUPAC name of 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine (CID 44534219) is 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine.
What is the SMILES notation for 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine?
The canonical SMILES for 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine is CC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine?
The InChIKey is MQOONXGYWYJEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO3/c1-27(34-23-22-28-14-20-33(21-15-28)37-32-12-6-3-7-13-32)26-29-16-18-31(19-17-29)36-25-9-8-24-35-30-10-4-2-5-11-30/h2-7,10-21,27,34H,8-9,22-26H2,1H3.
What are the key properties of 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine?
1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine has a molecular weight of 495.66 g/mol, XLogP of 7.48, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine is sourced from PubChem (CID 44534219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).