3-(3-methylanilino)azetidine-3-carbonitrile

C11H13N3 — CID 79307239

IUPAC3-(3-methylanilino)azetidine-3-carbonitrile
SMILESCc1cccc(NC2(C#N)CNC2)c1
InChIInChI=1S/C11H13N3/c1-9-3-2-4-10(5-9)14-11(6-12)7-13-8-11/h2-5,13-14H,7-8H2,1H3
InChIKeyYTPPDPASRSGBFN-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.27
Rot. Bonds2

About 3-(3-methylanilino)azetidine-3-carbonitrile

3-(3-methylanilino)azetidine-3-carbonitrile (PubChem CID 79307239) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 3-(3-methylanilino)azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-(3-methylanilino)azetidine-3-carbonitrile
PubChem CID79307239
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name3-(3-methylanilino)azetidine-3-carbonitrile
SMILESCc1cccc(NC2(C#N)CNC2)c1
InChIInChI=1S/C11H13N3/c1-9-3-2-4-10(5-9)14-11(6-12)7-13-8-11/h2-5,13-14H,7-8H2,1H3
InChIKeyYTPPDPASRSGBFN-UHFFFAOYSA-N
XLogP1.27
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylanilino)azetidine-3-carbonitrile?
The IUPAC name of 3-(3-methylanilino)azetidine-3-carbonitrile (CID 79307239) is 3-(3-methylanilino)azetidine-3-carbonitrile.
What is the SMILES notation for 3-(3-methylanilino)azetidine-3-carbonitrile?
The canonical SMILES for 3-(3-methylanilino)azetidine-3-carbonitrile is Cc1cccc(NC2(C#N)CNC2)c1.
What is the InChIKey of 3-(3-methylanilino)azetidine-3-carbonitrile?
The InChIKey is YTPPDPASRSGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-9-3-2-4-10(5-9)14-11(6-12)7-13-8-11/h2-5,13-14H,7-8H2,1H3.
What are the key properties of 3-(3-methylanilino)azetidine-3-carbonitrile?
3-(3-methylanilino)azetidine-3-carbonitrile has a molecular weight of 187.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylanilino)azetidine-3-carbonitrile is sourced from PubChem (CID 79307239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).