3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine

C19H23NO2 — CID 171532334

IUPAC3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine
SMILESCC(c1ccc2c(c1)OCO2)C(C)N(C)Cc1ccccc1
InChIInChI=1S/C19H23NO2/c1-14(17-9-10-18-19(11-17)22-13-21-18)15(2)20(3)12-16-7-5-4-6-8-16/h4-11,14-15H,12-13H2,1-3H3
InChIKeyRWJDZVFNGTWUNZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.04
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine

3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine (PubChem CID 171532334) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine
PubChem CID171532334
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine
SMILESCC(c1ccc2c(c1)OCO2)C(C)N(C)Cc1ccccc1
InChIInChI=1S/C19H23NO2/c1-14(17-9-10-18-19(11-17)22-13-21-18)15(2)20(3)12-16-7-5-4-6-8-16/h4-11,14-15H,12-13H2,1-3H3
InChIKeyRWJDZVFNGTWUNZ-UHFFFAOYSA-N
XLogP4.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile
CID 82027149
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine
CID 42869856
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine
CID 82106107
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutan-2-yl)amino]ethanol
CID 54948959
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine (CID 171532334) is 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine is CC(c1ccc2c(c1)OCO2)C(C)N(C)Cc1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine?
The InChIKey is RWJDZVFNGTWUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14(17-9-10-18-19(11-17)22-13-21-18)15(2)20(3)12-16-7-5-4-6-8-16/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine?
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine has a molecular weight of 297.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine is sourced from PubChem (CID 171532334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).