1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine

C25H37NO2 — CID 54804594

IUPAC1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine
SMILESCCCCCCOc1c(CNCc2ccc(C(C)(C)C)cc2)cccc1OC
InChIInChI=1S/C25H37NO2/c1-6-7-8-9-17-28-24-21(11-10-12-23(24)27-5)19-26-18-20-13-15-22(16-14-20)25(2,3)4/h10-16,26H,6-9,17-19H2,1-5H3
InChIKeyGQLQPAQHBPEFLP-UHFFFAOYSA-N
MW383.58 g/mol
LogP6.24
Rot. Bonds11

About 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine

1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine (PubChem CID 54804594) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine
PubChem CID54804594
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine
SMILESCCCCCCOc1c(CNCc2ccc(C(C)(C)C)cc2)cccc1OC
InChIInChI=1S/C25H37NO2/c1-6-7-8-9-17-28-24-21(11-10-12-23(24)27-5)19-26-18-20-13-15-22(16-14-20)25(2,3)4/h10-16,26H,6-9,17-19H2,1-5H3
InChIKeyGQLQPAQHBPEFLP-UHFFFAOYSA-N
XLogP6.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 56.24
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-2-pentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804200
N-[(2-hexoxy-3-methoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54848693
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
1-(3-methoxy-2-octoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 54803574
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847865
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393
3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol
CID 54849124
N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804480
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54847674
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]octan-1-amine
CID 54807521
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807813

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine (CID 54804594) is 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine is CCCCCCOc1c(CNCc2ccc(C(C)(C)C)cc2)cccc1OC.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine?
The InChIKey is GQLQPAQHBPEFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2/c1-6-7-8-9-17-28-24-21(11-10-12-23(24)27-5)19-26-18-20-13-15-22(16-14-20)25(2,3)4/h10-16,26H,6-9,17-19H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine?
1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine has a molecular weight of 383.58 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[(2-hexoxy-3-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 54804594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).