5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile

C14H19N3 — CID 130271020

IUPAC5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile
SMILESCc1cc(C2CCCN(C)C2)c(C#N)cc1N
InChIInChI=1S/C14H19N3/c1-10-6-13(12(8-15)7-14(10)16)11-4-3-5-17(2)9-11/h6-7,11H,3-5,9,16H2,1-2H3
InChIKeyWLWGJMFTWWHOOR-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.26
Rot. Bonds1

About 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile

5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile (PubChem CID 130271020) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile
PubChem CID130271020
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile
SMILESCc1cc(C2CCCN(C)C2)c(C#N)cc1N
InChIInChI=1S/C14H19N3/c1-10-6-13(12(8-15)7-14(10)16)11-4-3-5-17(2)9-11/h6-7,11H,3-5,9,16H2,1-2H3
InChIKeyWLWGJMFTWWHOOR-UHFFFAOYSA-N
XLogP2.26
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-((S)-1-Propyl-piperidin-3-yl)-phenylamine
CID 10013665
3-(1-Methyl-4-piperidinyl)benzenamine
CID 22330145
3-Methyl-4-(1-methylpiperidin-4-yl)aniline
CID 49760680
5-Amino-2,4-dimethylbenzonitrile
CID 55290114
2-Amino-5-methyl-4-phenyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
CID 44591728
2-Amino-5-methyl-4-(4-methylpiperidin-1-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 44591729
Preparation of 3-amino-17-methylmorphinan-2-carbonitrile
CID 122690074
3-Methyl-4-(3-methylpiperidin-1-yl)benzonitrile
CID 55026580
2-Amino-4,6-dimethylbenzonitrile
CID 12448667
2-Amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile
CID 12997339
4-Amino-2,5-dimethylbenzonitrile
CID 18470876
4-Amino-5-methylphthalonitrile
CID 57548503

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile?
The IUPAC name of 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile (CID 130271020) is 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile.
What is the SMILES notation for 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile?
The canonical SMILES for 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile is Cc1cc(C2CCCN(C)C2)c(C#N)cc1N.
What is the InChIKey of 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile?
The InChIKey is WLWGJMFTWWHOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-10-6-13(12(8-15)7-14(10)16)11-4-3-5-17(2)9-11/h6-7,11H,3-5,9,16H2,1-2H3.
What are the key properties of 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile?
5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methyl-2-(1-methylpiperidin-3-yl)benzonitrile is sourced from PubChem (CID 130271020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).