1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine

C23H33NO2 — CID 54803754

IUPAC1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
SMILESCCCCCCCOc1ccc(CNCc2cccc(C)c2)cc1OC
InChIInChI=1S/C23H33NO2/c1-4-5-6-7-8-14-26-22-13-12-21(16-23(22)25-3)18-24-17-20-11-9-10-19(2)15-20/h9-13,15-16,24H,4-8,14,17-18H2,1-3H3
InChIKeyATPYPIQRNJLEDK-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.64
Rot. Bonds12

About 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine

1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine (PubChem CID 54803754) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
PubChem CID54803754
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
SMILESCCCCCCCOc1ccc(CNCc2cccc(C)c2)cc1OC
InChIInChI=1S/C23H33NO2/c1-4-5-6-7-8-14-26-22-13-12-21(16-23(22)25-3)18-24-17-20-11-9-10-19(2)15-20/h9-13,15-16,24H,4-8,14,17-18H2,1-3H3
InChIKeyATPYPIQRNJLEDK-UHFFFAOYSA-N
XLogP5.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.64
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

N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722820
1-(4-ethoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664197
1-(4-heptoxy-3-methoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 54803633
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
1-(3-methylphenyl)-N-[(2-octoxyphenyl)methyl]methanamine
CID 54804099
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29225928
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
N-ethyl-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propane-1,3-diamine
CID 17215636
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The IUPAC name of 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine (CID 54803754) is 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine is CCCCCCCOc1ccc(CNCc2cccc(C)c2)cc1OC.
What is the InChIKey of 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The InChIKey is ATPYPIQRNJLEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-4-5-6-7-8-14-26-22-13-12-21(16-23(22)25-3)18-24-17-20-11-9-10-19(2)15-20/h9-13,15-16,24H,4-8,14,17-18H2,1-3H3.
What are the key properties of 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine has a molecular weight of 355.52 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine is sourced from PubChem (CID 54803754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).