4-amino-4-(5-methylfuran-2-yl)butanenitrile

C9H12N2O — CID 116940083

IUPAC4-amino-4-(5-methylfuran-2-yl)butanenitrile
SMILESCc1ccc(C(N)CCC#N)o1
InChIInChI=1S/C9H12N2O/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,8H,2-3,11H2,1H3
InChIKeyZNEMHPHSBJRJOU-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.89
Rot. Bonds3

About 4-amino-4-(5-methylfuran-2-yl)butanenitrile

4-amino-4-(5-methylfuran-2-yl)butanenitrile (PubChem CID 116940083) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-amino-4-(5-methylfuran-2-yl)butanenitrile.

Molecular Properties

Compound Name4-amino-4-(5-methylfuran-2-yl)butanenitrile
PubChem CID116940083
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name4-amino-4-(5-methylfuran-2-yl)butanenitrile
SMILESCc1ccc(C(N)CCC#N)o1
InChIInChI=1S/C9H12N2O/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,8H,2-3,11H2,1H3
InChIKeyZNEMHPHSBJRJOU-UHFFFAOYSA-N
XLogP1.89
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(5-methylfuran-2-yl)propanenitrile
CID 55292038
ethane;(1R)-1-(5-methylfuran-2-yl)propan-1-amine
CID 142856729
(1S)-1-(5-methylfuran-2-yl)pentane-1,5-diamine
CID 171231965
(1R)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butan-1-amine
CID 171212372
1-(5-methylfuran-2-yl)hexan-1-amine;hydrochloride
CID 86262852
N'-methyl-1-(5-methylfuran-2-yl)butane-1,4-diamine
CID 116933940
(1S)-2-fluoro-1-(5-methylfuran-2-yl)ethanamine;hydrochloride
CID 171212357
2-ethoxy-1-(5-methylfuran-2-yl)ethanamine
CID 16793106
4-methoxy-1-(5-methylfuran-2-yl)butan-1-amine
CID 105054856
3-methyl-1-(5-methylfuran-2-yl)pentan-1-amine
CID 114874408
4-amino-4-(4-ethoxyphenyl)butanenitrile
CID 116939991
2-(5-methylfuran-2-yl)propanenitrile
CID 43316778

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-methylfuran-2-yl)butanenitrile?
The IUPAC name of 4-amino-4-(5-methylfuran-2-yl)butanenitrile (CID 116940083) is 4-amino-4-(5-methylfuran-2-yl)butanenitrile.
What is the SMILES notation for 4-amino-4-(5-methylfuran-2-yl)butanenitrile?
The canonical SMILES for 4-amino-4-(5-methylfuran-2-yl)butanenitrile is Cc1ccc(C(N)CCC#N)o1.
What is the InChIKey of 4-amino-4-(5-methylfuran-2-yl)butanenitrile?
The InChIKey is ZNEMHPHSBJRJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,8H,2-3,11H2,1H3.
What are the key properties of 4-amino-4-(5-methylfuran-2-yl)butanenitrile?
4-amino-4-(5-methylfuran-2-yl)butanenitrile has a molecular weight of 164.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-methylfuran-2-yl)butanenitrile is sourced from PubChem (CID 116940083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).