2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine

C21H23NO4 — CID 163455677

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine
SMILESc1cc2c(cc1CCNCc1ccc3c(c1CC1CC1)OCO3)OCO2
InChIInChI=1S/C21H23NO4/c1-2-14(1)9-17-16(4-6-19-21(17)26-13-24-19)11-22-8-7-15-3-5-18-20(10-15)25-12-23-18/h3-6,10,14,22H,1-2,7-9,11-13H2
InChIKeyBKGRFFWRGUTIJV-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.43
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine (PubChem CID 163455677) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine
PubChem CID163455677
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine
SMILESc1cc2c(cc1CCNCc1ccc3c(c1CC1CC1)OCO3)OCO2
InChIInChI=1S/C21H23NO4/c1-2-14(1)9-17-16(4-6-19-21(17)26-13-24-19)11-22-8-7-15-3-5-18-20(10-15)25-12-23-18/h3-6,10,14,22H,1-2,7-9,11-13H2
InChIKeyBKGRFFWRGUTIJV-UHFFFAOYSA-N
XLogP3.43
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde
CID 137451014
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-bromo-1,3-benzodioxol-5-yl)acetamide
CID 10835152
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine
CID 143140625
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine (CID 163455677) is 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine is c1cc2c(cc1CCNCc1ccc3c(c1CC1CC1)OCO3)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine?
The InChIKey is BKGRFFWRGUTIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-14(1)9-17-16(4-6-19-21(17)26-13-24-19)11-22-8-7-15-3-5-18-20(10-15)25-12-23-18/h3-6,10,14,22H,1-2,7-9,11-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine has a molecular weight of 353.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine is sourced from PubChem (CID 163455677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).