4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline

C31H42N2O2 — CID 18998123

IUPAC4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline
SMILESCCCc1ccc(COC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2OCC)cc1
InChIInChI=1S/C31H42N2O2/c1-7-11-24-12-14-25(15-13-24)23-35-31(26-16-18-27(19-17-26)32(5)6)29-21-20-28(33(8-2)9-3)22-30(29)34-10-4/h12-22,31H,7-11,23H2,1-6H3
InChIKeyPAOVKNODYSIMPK-UHFFFAOYSA-N
MW474.69 g/mol
LogP7.26
Rot. Bonds13

About 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline

4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline (PubChem CID 18998123) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline
PubChem CID18998123
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline
SMILESCCCc1ccc(COC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2OCC)cc1
InChIInChI=1S/C31H42N2O2/c1-7-11-24-12-14-25(15-13-24)23-35-31(26-16-18-27(19-17-26)32(5)6)29-21-20-28(33(8-2)9-3)22-30(29)34-10-4/h12-22,31H,7-11,23H2,1-6H3
InChIKeyPAOVKNODYSIMPK-UHFFFAOYSA-N
XLogP7.26
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]-phenylmethoxymethyl]-N,N-diethyl-3-methoxyaniline
CID 18998086
4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline
CID 18998185
4-[[4-(dimethylamino)phenyl]-[(4-methoxyphenyl)methoxy]methyl]-N,N-dimethylaniline
CID 154413110
4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998141
4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline
CID 18998049
N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline
CID 54530782
4-[[4-(dimethylamino)phenyl]-methoxymethyl]-N,N-dimethyl-3-propylaniline
CID 18998131
4-[bis[4-(diethylamino)phenyl]methyl]-3-methoxy-N,N-dimethylaniline
CID 139618070
[2-[bis[4-(dimethylamino)phenyl]methyl]-5-(diethylamino)phenyl] N-methylcarbamate
CID 54257011
3-(aminomethyl)-4-[1-[4-(aminomethyl)phenyl]ethyl]-N,N-diethylaniline
CID 157119689
N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline
CID 18998076
4-[bis[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-propan-2-yloxyaniline
CID 139618074

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline (CID 18998123) is 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline is CCCc1ccc(COC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2OCC)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline?
The InChIKey is PAOVKNODYSIMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-7-11-24-12-14-25(15-13-24)23-35-31(26-16-18-27(19-17-26)32(5)6)29-21-20-28(33(8-2)9-3)22-30(29)34-10-4/h12-22,31H,7-11,23H2,1-6H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline?
4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline has a molecular weight of 474.69 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline is sourced from PubChem (CID 18998123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).