4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile

C17H16N2O2 — CID 114480280

IUPAC4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O2/c1-12-6-13(8-18)2-4-15(12)10-19-9-14-3-5-16-17(7-14)21-11-20-16/h2-7,19H,9-11H2,1H3
InChIKeyGWQKXUUSNQTSFC-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.89
Rot. Bonds4

About 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile

4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile (PubChem CID 114480280) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
PubChem CID114480280
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O2/c1-12-6-13(8-18)2-4-15(12)10-19-9-14-3-5-16-17(7-14)21-11-20-16/h2-7,19H,9-11H2,1H3
InChIKeyGWQKXUUSNQTSFC-UHFFFAOYSA-N
XLogP2.89
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
CID 102664489
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]methanamine
CID 28643467
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479910
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile
CID 115651294
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675347

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile (CID 114480280) is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile?
The InChIKey is GWQKXUUSNQTSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-6-13(8-18)2-4-15(12)10-19-9-14-3-5-16-17(7-14)21-11-20-16/h2-7,19H,9-11H2,1H3.
What are the key properties of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile?
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).