2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile

C14H14N2O — CID 61372789

IUPAC2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
SMILESCc1occc1CN(C)c1ccccc1C#N
InChIInChI=1S/C14H14N2O/c1-11-13(7-8-17-11)10-16(2)14-6-4-3-5-12(14)9-15/h3-8H,10H2,1-2H3
InChIKeyYXHTUBRPHPBINM-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.10
Rot. Bonds3

About 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile

2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile (PubChem CID 61372789) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
PubChem CID61372789
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
SMILESCc1occc1CN(C)c1ccccc1C#N
InChIInChI=1S/C14H14N2O/c1-11-13(7-8-17-11)10-16(2)14-6-4-3-5-12(14)9-15/h3-8H,10H2,1-2H3
InChIKeyYXHTUBRPHPBINM-UHFFFAOYSA-N
XLogP3.10
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile?
The IUPAC name of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile (CID 61372789) is 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile?
The canonical SMILES for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile is Cc1occc1CN(C)c1ccccc1C#N.
What is the InChIKey of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile?
The InChIKey is YXHTUBRPHPBINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-11-13(7-8-17-11)10-16(2)14-6-4-3-5-12(14)9-15/h3-8H,10H2,1-2H3.
What are the key properties of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile?
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 61372789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).