1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine

C23H33NO2 — CID 10618199

IUPAC1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine
SMILESCCCCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIInChI=1S/C23H33NO2/c1-3-4-5-9-12-21(24)17-20-13-14-22(25-2)23(18-20)26-16-15-19-10-7-6-8-11-19/h6-8,10-11,13-14,18,21H,3-5,9,12,15-17,24H2,1-2H3
InChIKeyATWSAMSDOYXNEX-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.16
Rot. Bonds12

About 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine

1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine (PubChem CID 10618199) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine.

Molecular Properties

Compound Name1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine
PubChem CID10618199
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine
SMILESCCCCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIInChI=1S/C23H33NO2/c1-3-4-5-9-12-21(24)17-20-13-14-22(25-2)23(18-20)26-16-15-19-10-7-6-8-11-19/h6-8,10-11,13-14,18,21H,3-5,9,12,15-17,24H2,1-2H3
InChIKeyATWSAMSDOYXNEX-UHFFFAOYSA-N
XLogP5.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine?
The IUPAC name of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine (CID 10618199) is 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine.
What is the SMILES notation for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine?
The canonical SMILES for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine is CCCCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1.
What is the InChIKey of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine?
The InChIKey is ATWSAMSDOYXNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-3-4-5-9-12-21(24)17-20-13-14-22(25-2)23(18-20)26-16-15-19-10-7-6-8-11-19/h6-8,10-11,13-14,18,21H,3-5,9,12,15-17,24H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine?
1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine has a molecular weight of 355.52 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(2-phenylethoxy)phenyl]octan-2-amine is sourced from PubChem (CID 10618199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).