3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride

C18H21ClN2O3 — CID 120608250

IUPAC3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C18H20N2O3.ClH/c1-20(11-13-6-8-16-17(10-13)23-12-22-16)18(21)9-7-14-4-2-3-5-15(14)19;/h2-6,8,10H,7,9,11-12,19H2,1H3;1H
InChIKeyYKFDHXBIWMFRDP-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.01
Rot. Bonds5

About 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride

3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride (PubChem CID 120608250) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
PubChem CID120608250
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C18H20N2O3.ClH/c1-20(11-13-6-8-16-17(10-13)23-12-22-16)18(21)9-7-14-4-2-3-5-15(14)19;/h2-6,8,10H,7,9,11-12,19H2,1H3;1H
InChIKeyYKFDHXBIWMFRDP-UHFFFAOYSA-N
XLogP3.01
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610684
3-(2-aminophenyl)-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 107272887
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 51276747
3-(2-aminophenyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43309193
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
3-(2-aminophenyl)-N-methyl-N-[(4-methylsulfinylphenyl)methyl]propanamide
CID 120611456
3-(2-aminophenyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]propanamide
CID 120610443
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride
CID 120608213
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 30509898

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride (CID 120608250) is 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride is CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccccc1N.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride?
The InChIKey is YKFDHXBIWMFRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.ClH/c1-20(11-13-6-8-16-17(10-13)23-12-22-16)18(21)9-7-14-4-2-3-5-15(14)19;/h2-6,8,10H,7,9,11-12,19H2,1H3;1H.
What are the key properties of 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride?
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 120608250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).