3-methyl-2-(piperidin-3-ylamino)benzonitrile

C13H17N3 — CID 107111395

IUPAC3-methyl-2-(piperidin-3-ylamino)benzonitrile
SMILESCc1cccc(C#N)c1NC1CCCNC1
InChIInChI=1S/C13H17N3/c1-10-4-2-5-11(8-14)13(10)16-12-6-3-7-15-9-12/h2,4-5,12,15-16H,3,6-7,9H2,1H3
InChIKeyBSRSUIQDBKOZMH-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.03
Rot. Bonds2

About 3-methyl-2-(piperidin-3-ylamino)benzonitrile

3-methyl-2-(piperidin-3-ylamino)benzonitrile (PubChem CID 107111395) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-methyl-2-(piperidin-3-ylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(piperidin-3-ylamino)benzonitrile
PubChem CID107111395
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-methyl-2-(piperidin-3-ylamino)benzonitrile
SMILESCc1cccc(C#N)c1NC1CCCNC1
InChIInChI=1S/C13H17N3/c1-10-4-2-5-11(8-14)13(10)16-12-6-3-7-15-9-12/h2,4-5,12,15-16H,3,6-7,9H2,1H3
InChIKeyBSRSUIQDBKOZMH-UHFFFAOYSA-N
XLogP2.03
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile
CID 107111358
3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
CID 107107233
2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 107106517
4-methyl-3-(piperidin-3-ylamino)benzonitrile
CID 62103565
3-methyl-2-[(2-methylcyclopentyl)amino]benzonitrile
CID 107106887
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
CID 107106362
2,6-dimethyl-N-piperidin-3-ylbenzamide
CID 114025985
3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 107111505
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
CID 62381178
5-(piperidin-3-ylamino)pyridine-2-carbonitrile
CID 115490388

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(piperidin-3-ylamino)benzonitrile?
The IUPAC name of 3-methyl-2-(piperidin-3-ylamino)benzonitrile (CID 107111395) is 3-methyl-2-(piperidin-3-ylamino)benzonitrile.
What is the SMILES notation for 3-methyl-2-(piperidin-3-ylamino)benzonitrile?
The canonical SMILES for 3-methyl-2-(piperidin-3-ylamino)benzonitrile is Cc1cccc(C#N)c1NC1CCCNC1.
What is the InChIKey of 3-methyl-2-(piperidin-3-ylamino)benzonitrile?
The InChIKey is BSRSUIQDBKOZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-4-2-5-11(8-14)13(10)16-12-6-3-7-15-9-12/h2,4-5,12,15-16H,3,6-7,9H2,1H3.
What are the key properties of 3-methyl-2-(piperidin-3-ylamino)benzonitrile?
3-methyl-2-(piperidin-3-ylamino)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(piperidin-3-ylamino)benzonitrile is sourced from PubChem (CID 107111395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).