N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine

C26H38FNO2 — CID 54803885

IUPACN-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILESCCCCCCOc1ccc(CNCc2ccc(F)cc2)c(OCCCCCC)c1
InChIInChI=1S/C26H38FNO2/c1-3-5-7-9-17-29-25-16-13-23(26(19-25)30-18-10-8-6-4-2)21-28-20-22-11-14-24(27)15-12-22/h11-16,19,28H,3-10,17-18,20-21H2,1-2H3
InChIKeyYPACLFWLLNWOHS-UHFFFAOYSA-N
MW415.59 g/mol
LogP7.03
Rot. Bonds16

About N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine

N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 54803885) has the molecular formula C26H38FNO2 and a molecular weight of 415.59 g/mol. Its IUPAC name is N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
PubChem CID54803885
Molecular FormulaC26H38FNO2
Molecular Weight415.59 g/mol
Exact Mass415.29
IUPAC NameN-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILESCCCCCCOc1ccc(CNCc2ccc(F)cc2)c(OCCCCCC)c1
InChIInChI=1S/C26H38FNO2/c1-3-5-7-9-17-29-25-16-13-23(26(19-25)30-18-10-8-6-4-2)21-28-20-22-11-14-24(27)15-12-22/h11-16,19,28H,3-10,17-18,20-21H2,1-2H3
InChIKeyYPACLFWLLNWOHS-UHFFFAOYSA-N
XLogP7.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.59
LogP ≤ 57.03
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-[(2,4-dihexoxyphenyl)methyl]-1-phenylmethanamine
CID 54804143
N-[(2,4-dipentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804142
N-[(2,4-diethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 54803870
N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 54803920
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
1-(4-fluorophenyl)-N-[(3-pentoxyphenyl)methyl]methanamine
CID 54803922
methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate
CID 71604456
N-[[2,4-bis(2-ethoxyethoxy)phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 54804024
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
CID 54807874
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine (CID 54803885) is N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine is CCCCCCOc1ccc(CNCc2ccc(F)cc2)c(OCCCCCC)c1.
What is the InChIKey of N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is YPACLFWLLNWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO2/c1-3-5-7-9-17-29-25-16-13-23(26(19-25)30-18-10-8-6-4-2)21-28-20-22-11-14-24(27)15-12-22/h11-16,19,28H,3-10,17-18,20-21H2,1-2H3.
What are the key properties of N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine?
N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 415.59 g/mol, XLogP of 7.03, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 54803885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).