2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile

C16H14N2O2 — CID 62307446

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCc2cccc3c2OCO3)c1
InChIInChI=1S/C16H14N2O2/c1-11-5-6-12(8-17)14(7-11)18-9-13-3-2-4-15-16(13)20-10-19-15/h2-7,18H,9-10H2,1H3
InChIKeyAQYAZJXVHAHNDN-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.21
Rot. Bonds3

About 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile

2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile (PubChem CID 62307446) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
PubChem CID62307446
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCc2cccc3c2OCO3)c1
InChIInChI=1S/C16H14N2O2/c1-11-5-6-12(8-17)14(7-11)18-9-13-3-2-4-15-16(13)20-10-19-15/h2-7,18H,9-10H2,1H3
InChIKeyAQYAZJXVHAHNDN-UHFFFAOYSA-N
XLogP3.21
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile (CID 62307446) is 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile is Cc1ccc(C#N)c(NCc2cccc3c2OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile?
The InChIKey is AQYAZJXVHAHNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-5-6-12(8-17)14(7-11)18-9-13-3-2-4-15-16(13)20-10-19-15/h2-7,18H,9-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile?
2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile has a molecular weight of 266.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile is sourced from PubChem (CID 62307446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).