3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile

C13H11ClN2O — CID 62105766

IUPAC3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1ccc(Cl)o1
InChIInChI=1S/C13H11ClN2O/c1-9-2-3-10(7-15)6-12(9)16-8-11-4-5-13(14)17-11/h2-6,16H,8H2,1H3
InChIKeyRFRQGVPVDBVWRN-UHFFFAOYSA-N
MW246.70 g/mol
LogP3.73
Rot. Bonds3

About 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile

3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile (PubChem CID 62105766) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
PubChem CID62105766
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1ccc(Cl)o1
InChIInChI=1S/C13H11ClN2O/c1-9-2-3-10(7-15)6-12(9)16-8-11-4-5-13(14)17-11/h2-6,16H,8H2,1H3
InChIKeyRFRQGVPVDBVWRN-UHFFFAOYSA-N
XLogP3.73
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
3-(furan-2-ylmethylamino)-4-methylbenzonitrile
CID 62103900
3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
CID 66160570
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
N-[(5-chlorofuran-2-yl)methyl]-4,5-dimethoxy-2-methylaniline
CID 60780447
4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzonitrile
CID 60780223
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 107807498
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
CID 115997344
4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 62103167

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile (CID 62105766) is 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCc1ccc(Cl)o1.
What is the InChIKey of 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile?
The InChIKey is RFRQGVPVDBVWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-9-2-3-10(7-15)6-12(9)16-8-11-4-5-13(14)17-11/h2-6,16H,8H2,1H3.
What are the key properties of 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile?
3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile has a molecular weight of 246.70 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 62105766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).