N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine

C28H35NO3 — CID 44534218

IUPACN-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine
SMILESCOc1cccc(CCNC(C)Cc2ccc(OCCCCOc3ccccc3)cc2)c1
InChIInChI=1S/C28H35NO3/c1-23(29-18-17-24-9-8-12-28(22-24)30-2)21-25-13-15-27(16-14-25)32-20-7-6-19-31-26-10-4-3-5-11-26/h3-5,8-16,22-23,29H,6-7,17-21H2,1-2H3
InChIKeyPBAYAWDNCUAJQP-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.70
Rot. Bonds14

About N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine

N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine (PubChem CID 44534218) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine
PubChem CID44534218
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine
SMILESCOc1cccc(CCNC(C)Cc2ccc(OCCCCOc3ccccc3)cc2)c1
InChIInChI=1S/C28H35NO3/c1-23(29-18-17-24-9-8-12-28(22-24)30-2)21-25-13-15-27(16-14-25)32-20-7-6-19-31-26-10-4-3-5-11-26/h3-5,8-16,22-23,29H,6-7,17-21H2,1-2H3
InChIKeyPBAYAWDNCUAJQP-UHFFFAOYSA-N
XLogP5.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.70
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 N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine (CID 44534218) is N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine is COc1cccc(CCNC(C)Cc2ccc(OCCCCOc3ccccc3)cc2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine?
The InChIKey is PBAYAWDNCUAJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-23(29-18-17-24-9-8-12-28(22-24)30-2)21-25-13-15-27(16-14-25)32-20-7-6-19-31-26-10-4-3-5-11-26/h3-5,8-16,22-23,29H,6-7,17-21H2,1-2H3.
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine?
N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine has a molecular weight of 433.59 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine is sourced from PubChem (CID 44534218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).