4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline

C26H30N2O3 — CID 3792586

IUPAC4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
SMILESCOc1ccccc1C(CCNCc1ccc(N(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N2O3/c1-28(2)21-11-8-19(9-12-21)17-27-15-14-22(23-6-4-5-7-24(23)29-3)20-10-13-25-26(16-20)31-18-30-25/h4-13,16,22,27H,14-15,17-18H2,1-3H3
InChIKeyYFIXRSCXIVGIPH-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.80
Rot. Bonds9

About 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline

4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 3792586) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
PubChem CID3792586
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
SMILESCOc1ccccc1C(CCNCc1ccc(N(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N2O3/c1-28(2)21-11-8-19(9-12-21)17-27-15-14-22(23-6-4-5-7-24(23)29-3)20-10-13-25-26(16-20)31-18-30-25/h4-13,16,22,27H,14-15,17-18H2,1-3H3
InChIKeyYFIXRSCXIVGIPH-UHFFFAOYSA-N
XLogP4.80
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
CID 126477757
4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 3149165
5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
CID 167679878
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
CID 2921730
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylpropanamide
CID 2920302
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207419
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane
CID 156718884
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 2920636
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 1071993
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline (CID 3792586) is 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline is COc1ccccc1C(CCNCc1ccc(N(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is YFIXRSCXIVGIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-28(2)21-11-8-19(9-12-21)17-27-15-14-22(23-6-4-5-7-24(23)29-3)20-10-13-25-26(16-20)31-18-30-25/h4-13,16,22,27H,14-15,17-18H2,1-3H3.
What are the key properties of 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline?
4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 418.54 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3792586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).