2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile

C16H14N2O2 — CID 107106840

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O2/c1-11-3-2-4-13(8-17)16(11)18-9-12-5-6-14-15(7-12)20-10-19-14/h2-7,18H,9-10H2,1H3
InChIKeyKOSNMLJHHYJTLF-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.21
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile

2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile (PubChem CID 107106840) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
PubChem CID107106840
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O2/c1-11-3-2-4-13(8-17)16(11)18-9-12-5-6-14-15(7-12)20-10-19-14/h2-7,18H,9-10H2,1H3
InChIKeyKOSNMLJHHYJTLF-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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Related Compounds

2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918861
3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 107106773
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
CID 47044501
N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
CID 103584645
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918816
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
CID 50768588

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile (CID 107106840) is 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile is Cc1cccc(C#N)c1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile?
The InChIKey is KOSNMLJHHYJTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-3-2-4-13(8-17)16(11)18-9-12-5-6-14-15(7-12)20-10-19-14/h2-7,18H,9-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile?
2-(1,3-benzodioxol-5-ylmethylamino)-3-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-5-ylmethylamino)-3-methylbenzonitrile is sourced from PubChem (CID 107106840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).