4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline

C25H28N2O2 — CID 3149165

IUPAC4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H28N2O2/c1-27(2)22-11-8-19(9-12-22)17-26-15-14-23(20-6-4-3-5-7-20)21-10-13-24-25(16-21)29-18-28-24/h3-13,16,23,26H,14-15,17-18H2,1-2H3
InChIKeyUVNVEQCDFHIDNB-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.79
Rot. Bonds8

About 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline

4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 3149165) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
PubChem CID3149165
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H28N2O2/c1-27(2)22-11-8-19(9-12-22)17-26-15-14-23(20-6-4-3-5-7-20)21-10-13-24-25(16-21)29-18-28-24/h3-13,16,23,26H,14-15,17-18H2,1-2H3
InChIKeyUVNVEQCDFHIDNB-UHFFFAOYSA-N
XLogP4.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 3792586
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
CID 2921730
3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
CID 126477757
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
CID 7317147
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline (CID 3149165) is 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is UVNVEQCDFHIDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-27(2)22-11-8-19(9-12-22)17-26-15-14-23(20-6-4-3-5-7-20)21-10-13-24-25(16-21)29-18-28-24/h3-13,16,23,26H,14-15,17-18H2,1-2H3.
What are the key properties of 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?
4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 388.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3149165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).