3-(furan-2-ylmethylamino)-4-methylbenzonitrile

C13H12N2O — CID 62103900

IUPAC3-(furan-2-ylmethylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1ccco1
InChIInChI=1S/C13H12N2O/c1-10-4-5-11(8-14)7-13(10)15-9-12-3-2-6-16-12/h2-7,15H,9H2,1H3
InChIKeyAIUKDPQJOAMGJH-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.07
Rot. Bonds3

About 3-(furan-2-ylmethylamino)-4-methylbenzonitrile

3-(furan-2-ylmethylamino)-4-methylbenzonitrile (PubChem CID 62103900) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-4-methylbenzonitrile
PubChem CID62103900
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-(furan-2-ylmethylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1ccco1
InChIInChI=1S/C13H12N2O/c1-10-4-5-11(8-14)7-13(10)15-9-12-3-2-6-16-12/h2-7,15H,9H2,1H3
InChIKeyAIUKDPQJOAMGJH-UHFFFAOYSA-N
XLogP3.07
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
CID 62105766
N-(furan-2-ylmethyl)-5-methoxy-2-methylaniline
CID 115743618
N-(furan-2-ylmethyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66478739
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-N-(furan-2-ylmethyl)-2,5-dimethylbenzene-1,4-diamine
CID 91672017
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 62103167
2-fluoro-N-(furan-2-ylmethyl)-3-methylaniline
CID 115904329
2-[(5-cyano-2-methylanilino)methyl]benzamide
CID 62103575
6-(furan-2-ylmethylamino)-7-methylchromen-2-one
CID 45104075

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-4-methylbenzonitrile?
The IUPAC name of 3-(furan-2-ylmethylamino)-4-methylbenzonitrile (CID 62103900) is 3-(furan-2-ylmethylamino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-4-methylbenzonitrile?
The canonical SMILES for 3-(furan-2-ylmethylamino)-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-4-methylbenzonitrile?
The InChIKey is AIUKDPQJOAMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-10-4-5-11(8-14)7-13(10)15-9-12-3-2-6-16-12/h2-7,15H,9H2,1H3.
What are the key properties of 3-(furan-2-ylmethylamino)-4-methylbenzonitrile?
3-(furan-2-ylmethylamino)-4-methylbenzonitrile has a molecular weight of 212.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-4-methylbenzonitrile is sourced from PubChem (CID 62103900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).