3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal

C26H37NO2 — CID 145411381

IUPAC3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal
SMILESC=C(C)C=O.CCCCCc1ccc(-c2ccc(CC(CCN)OC)cc2)cc1
InChIInChI=1S/C22H31NO.C4H6O/c1-3-4-5-6-18-7-11-20(12-8-18)21-13-9-19(10-14-21)17-22(24-2)15-16-23;1-4(2)3-5/h7-14,22H,3-6,15-17,23H2,1-2H3;3H,1H2,2H3
InChIKeyYBHXVZBHIXZJJZ-UHFFFAOYSA-N
MW395.59 g/mol
LogP5.75
Rot. Bonds11

About 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal

3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal (PubChem CID 145411381) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal.

Molecular Properties

Compound Name3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal
PubChem CID145411381
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal
SMILESC=C(C)C=O.CCCCCc1ccc(-c2ccc(CC(CCN)OC)cc2)cc1
InChIInChI=1S/C22H31NO.C4H6O/c1-3-4-5-6-18-7-11-20(12-8-18)21-13-9-19(10-14-21)17-22(24-2)15-16-23;1-4(2)3-5/h7-14,22H,3-6,15-17,23H2,1-2H3;3H,1H2,2H3
InChIKeyYBHXVZBHIXZJJZ-UHFFFAOYSA-N
XLogP5.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal
CID 142283201
2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
CID 142282835
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
1-(2-methoxyethyl)-4-(4-pentylphenyl)benzene
CID 58090333
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
CID 20673193

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal?
The IUPAC name of 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal (CID 145411381) is 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal.
What is the SMILES notation for 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal?
The canonical SMILES for 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal is C=C(C)C=O.CCCCCc1ccc(-c2ccc(CC(CCN)OC)cc2)cc1.
What is the InChIKey of 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal?
The InChIKey is YBHXVZBHIXZJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO.C4H6O/c1-3-4-5-6-18-7-11-20(12-8-18)21-13-9-19(10-14-21)17-22(24-2)15-16-23;1-4(2)3-5/h7-14,22H,3-6,15-17,23H2,1-2H3;3H,1H2,2H3.
What are the key properties of 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal?
3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal has a molecular weight of 395.59 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-(4-pentylphenyl)phenyl]butan-1-amine;2-methylprop-2-enal is sourced from PubChem (CID 145411381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).