5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline

C19H24N2O3 — CID 82153211

IUPAC5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline
SMILESCCOc1ccc(CCCNCc2ccc3c(c2)OCO3)cc1N
InChIInChI=1S/C19H24N2O3/c1-2-22-17-7-5-14(10-16(17)20)4-3-9-21-12-15-6-8-18-19(11-15)24-13-23-18/h5-8,10-11,21H,2-4,9,12-13,20H2,1H3
InChIKeyVTNGMMMNCIFOEP-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.12
Rot. Bonds8

About 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline

5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline (PubChem CID 82153211) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline.

Molecular Properties

Compound Name5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline
PubChem CID82153211
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline
SMILESCCOc1ccc(CCCNCc2ccc3c(c2)OCO3)cc1N
InChIInChI=1S/C19H24N2O3/c1-2-22-17-7-5-14(10-16(17)20)4-3-9-21-12-15-6-8-18-19(11-15)24-13-23-18/h5-8,10-11,21H,2-4,9,12-13,20H2,1H3
InChIKeyVTNGMMMNCIFOEP-UHFFFAOYSA-N
XLogP3.12
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
2-[3-(3-amino-4-ethoxyphenyl)propylamino]ethanol
CID 82153190
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17291869
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17291878
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
2-ethoxy-5-[2-(furan-2-ylmethylamino)ethyl]aniline
CID 82257562
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline?
The IUPAC name of 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline (CID 82153211) is 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline.
What is the SMILES notation for 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline?
The canonical SMILES for 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline is CCOc1ccc(CCCNCc2ccc3c(c2)OCO3)cc1N.
What is the InChIKey of 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline?
The InChIKey is VTNGMMMNCIFOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-2-22-17-7-5-14(10-16(17)20)4-3-9-21-12-15-6-8-18-19(11-15)24-13-23-18/h5-8,10-11,21H,2-4,9,12-13,20H2,1H3.
What are the key properties of 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline?
5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline has a molecular weight of 328.41 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline is sourced from PubChem (CID 82153211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).