4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile

C16H16N2O — CID 43195287

IUPAC4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
SMILESCC1CC1c1ccc(CNc2ccc(C#N)cc2)o1
InChIInChI=1S/C16H16N2O/c1-11-8-15(11)16-7-6-14(19-16)10-18-13-4-2-12(9-17)3-5-13/h2-7,11,15,18H,8,10H2,1H3
InChIKeyQAPDGUZQUCZWRB-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.89
Rot. Bonds4

About 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile

4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile (PubChem CID 43195287) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
PubChem CID43195287
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
SMILESCC1CC1c1ccc(CNc2ccc(C#N)cc2)o1
InChIInChI=1S/C16H16N2O/c1-11-8-15(11)16-7-6-14(19-16)10-18-13-4-2-12(9-17)3-5-13/h2-7,11,15,18H,8,10H2,1H3
InChIKeyQAPDGUZQUCZWRB-UHFFFAOYSA-N
XLogP3.89
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methanamine
CID 7131899
3,4-dichloro-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 43107978
methyl 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzoate
CID 43321572
N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193593
2-N,2-N-dimethyl-5-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]pyridine-2,5-diamine
CID 43690494
4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
CID 107797227
3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile
CID 43183176
3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]phenol
CID 43206950
3-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 43194576
N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732667
[3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]phenyl]methanol
CID 43715050
2,6-dichloro-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 65468961

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile (CID 43195287) is 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile is CC1CC1c1ccc(CNc2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile?
The InChIKey is QAPDGUZQUCZWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-8-15(11)16-7-6-14(19-16)10-18-13-4-2-12(9-17)3-5-13/h2-7,11,15,18H,8,10H2,1H3.
What are the key properties of 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile?
4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 43195287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).