2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile

C14H20N4 — CID 104716575

IUPAC2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCCC1CNc1cccc(C#N)c1N
InChIInChI=1S/C14H20N4/c1-18-8-3-2-6-12(18)10-17-13-7-4-5-11(9-15)14(13)16/h4-5,7,12,17H,2-3,6,8,10,16H2,1H3
InChIKeyDUEVQMIROFJYDY-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.04
Rot. Bonds3

About 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile

2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile (PubChem CID 104716575) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
PubChem CID104716575
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCCC1CNc1cccc(C#N)c1N
InChIInChI=1S/C14H20N4/c1-18-8-3-2-6-12(18)10-17-13-7-4-5-11(9-15)14(13)16/h4-5,7,12,17H,2-3,6,8,10,16H2,1H3
InChIKeyDUEVQMIROFJYDY-UHFFFAOYSA-N
XLogP2.04
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
CID 104716781
1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 82003046
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 106022809
2-amino-3-(cyclobutylmethylamino)benzonitrile
CID 104716296
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024686
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387
2-(difluoromethylsulfanyl)-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 55100178

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile (CID 104716575) is 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile is CN1CCCCC1CNc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The InChIKey is DUEVQMIROFJYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-18-8-3-2-6-12(18)10-17-13-7-4-5-11(9-15)14(13)16/h4-5,7,12,17H,2-3,6,8,10,16H2,1H3.
What are the key properties of 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 104716575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).