3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile

C14H14N2O — CID 62982958

IUPAC3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
SMILESCc1ccc(CN(C)c2cccc(C#N)c2)o1
InChIInChI=1S/C14H14N2O/c1-11-6-7-14(17-11)10-16(2)13-5-3-4-12(8-13)9-15/h3-8H,10H2,1-2H3
InChIKeyBWLIDVPJTBHPRZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.10
Rot. Bonds3

About 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile

3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile (PubChem CID 62982958) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
PubChem CID62982958
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
SMILESCc1ccc(CN(C)c2cccc(C#N)c2)o1
InChIInChI=1S/C14H14N2O/c1-11-6-7-14(17-11)10-16(2)13-5-3-4-12(8-13)9-15/h3-8H,10H2,1-2H3
InChIKeyBWLIDVPJTBHPRZ-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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Related Compounds

4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530
5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62981695
5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carbohydrazide
CID 63573992
5-[(3-cyano-N-methylanilino)methyl]-3-methylfuran-2-carbohydrazide
CID 63571731
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
3-[(2-amino-6-bromophenyl)methyl-methylamino]benzonitrile
CID 62970427
(2R)-N-(3-cyanophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanamide
CID 9102045
3-[(3-amino-4-bromophenyl)methyl-methylamino]benzonitrile
CID 115557175
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
CID 64540970
N,3-dimethyl-4-(methylaminomethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 62135016
3-(5-methylfuran-2-yl)benzonitrile
CID 4058362

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile (CID 62982958) is 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile is Cc1ccc(CN(C)c2cccc(C#N)c2)o1.
What is the InChIKey of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile?
The InChIKey is BWLIDVPJTBHPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-11-6-7-14(17-11)10-16(2)13-5-3-4-12(8-13)9-15/h3-8H,10H2,1-2H3.
What are the key properties of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile?
3-[methyl-[(5-methylfuran-2-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 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 62982958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).