1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine

C26H31NO2 — CID 54804575

IUPAC1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
SMILESCC(C)(C)c1ccc(CNCc2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C26H31NO2/c1-26(2,3)23-14-12-21(13-15-23)19-27-20-22-8-7-11-25(18-22)29-17-16-28-24-9-5-4-6-10-24/h4-15,18,27H,16-17,19-20H2,1-3H3
InChIKeyFXHHZSCHWPZYLD-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.73
Rot. Bonds9

About 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine

1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine (PubChem CID 54804575) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
PubChem CID54804575
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
SMILESCC(C)(C)c1ccc(CNCc2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C26H31NO2/c1-26(2,3)23-14-12-21(13-15-23)19-27-20-22-8-7-11-25(18-22)29-17-16-28-24-9-5-4-6-10-24/h4-15,18,27H,16-17,19-20H2,1-3H3
InChIKeyFXHHZSCHWPZYLD-UHFFFAOYSA-N
XLogP5.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.73
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

1-(4-tert-butylphenyl)-N-[[3-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54804574
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
N-[[3-(3-methylbutoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797306
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
N-[(4-tert-butylphenyl)methyl]-2-(3-fluorophenoxy)ethanamine
CID 39425418
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
CID 2934321
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803492
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine (CID 54804575) is 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine is CC(C)(C)c1ccc(CNCc2cccc(OCCOc3ccccc3)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine?
The InChIKey is FXHHZSCHWPZYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-26(2,3)23-14-12-21(13-15-23)19-27-20-22-8-7-11-25(18-22)29-17-16-28-24-9-5-4-6-10-24/h4-15,18,27H,16-17,19-20H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine?
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine has a molecular weight of 389.54 g/mol, XLogP of 5.73, 9 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-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine is sourced from PubChem (CID 54804575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).