4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline

C25H30N2O — CID 22331912

IUPAC4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(C(CCNCc2ccc(N(C)C)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H30N2O/c1-27(2)23-13-9-20(10-14-23)19-26-18-17-25(21-7-5-4-6-8-21)22-11-15-24(28-3)16-12-22/h4-16,25-26H,17-19H2,1-3H3
InChIKeyHGXVDDVKAGBVNC-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.07
Rot. Bonds9

About 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline

4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 22331912) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
PubChem CID22331912
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(C(CCNCc2ccc(N(C)C)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H30N2O/c1-27(2)23-13-9-20(10-14-23)19-26-18-17-25(21-7-5-4-6-8-21)22-11-15-24(28-3)16-12-22/h4-16,25-26H,17-19H2,1-3H3
InChIKeyHGXVDDVKAGBVNC-UHFFFAOYSA-N
XLogP5.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline (CID 22331912) is 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline is COc1ccc(C(CCNCc2ccc(N(C)C)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is HGXVDDVKAGBVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O/c1-27(2)23-13-9-20(10-14-23)19-26-18-17-25(21-7-5-4-6-8-21)22-11-15-24(28-3)16-12-22/h4-16,25-26H,17-19H2,1-3H3.
What are the key properties of 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?
4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 374.53 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-methoxyphenyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 22331912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).