2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine

C27H33NO2 — CID 138570571

IUPAC2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC)cc3OCCN)cc2)cc1
InChIInChI=1S/C27H33NO2/c1-3-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)26-17-16-25(29-2)20-27(26)30-19-18-28/h8-17,20H,3-7,18-19,28H2,1-2H3
InChIKeyNODRQCLVFKZQFC-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.49
Rot. Bonds11

About 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine

2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine (PubChem CID 138570571) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine
PubChem CID138570571
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC)cc3OCCN)cc2)cc1
InChIInChI=1S/C27H33NO2/c1-3-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)26-17-16-25(29-2)20-27(26)30-19-18-28/h8-17,20H,3-7,18-19,28H2,1-2H3
InChIKeyNODRQCLVFKZQFC-UHFFFAOYSA-N
XLogP6.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.49
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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Related Compounds

4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
CID 138570577
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
4-(4-methoxyphenyl)-2-methyl-1-(4-pentylphenyl)benzene
CID 126599983
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid
CID 155794540
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
2-(2-butoxy-4-methoxyphenyl)ethanamine
CID 20985365
[3-butoxy-4-(3-methoxyphenyl)phenyl]methanol
CID 58380155
4-(4-heptylphenoxy)butan-1-amine
CID 164576429

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine?
The IUPAC name of 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine (CID 138570571) is 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine.
What is the SMILES notation for 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine?
The canonical SMILES for 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine is CCCCCCc1ccc(-c2ccc(-c3ccc(OC)cc3OCCN)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine?
The InChIKey is NODRQCLVFKZQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-3-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)26-17-16-25(29-2)20-27(26)30-19-18-28/h8-17,20H,3-7,18-19,28H2,1-2H3.
What are the key properties of 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine?
2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine has a molecular weight of 403.57 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine is sourced from PubChem (CID 138570571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).