2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile

C15H22N4 — CID 104716480

IUPAC2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(CN1CCCCC1)Nc1cccc(C#N)c1N
InChIInChI=1S/C15H22N4/c1-12(11-19-8-3-2-4-9-19)18-14-7-5-6-13(10-16)15(14)17/h5-7,12,18H,2-4,8-9,11,17H2,1H3
InChIKeyANLBABQBTIKECZ-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.43
Rot. Bonds4

About 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile

2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile (PubChem CID 104716480) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
PubChem CID104716480
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(CN1CCCCC1)Nc1cccc(C#N)c1N
InChIInChI=1S/C15H22N4/c1-12(11-19-8-3-2-4-9-19)18-14-7-5-6-13(10-16)15(14)17/h5-7,12,18H,2-4,8-9,11,17H2,1H3
InChIKeyANLBABQBTIKECZ-UHFFFAOYSA-N
XLogP2.43
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.43
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

3-amino-2-(1-piperidin-1-ylpropan-2-ylamino)pyridine-4-carbonitrile
CID 82816660
2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104717053
2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 113444785
2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
CID 60965677
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
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4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile
CID 104711678
2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 80802240
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387
3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133320483
2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
CID 106348168
2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid
CID 114888005
5-bromo-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 75476702

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile (CID 104716480) is 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile is CC(CN1CCCCC1)Nc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile?
The InChIKey is ANLBABQBTIKECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-12(11-19-8-3-2-4-9-19)18-14-7-5-6-13(10-16)15(14)17/h5-7,12,18H,2-4,8-9,11,17H2,1H3.
What are the key properties of 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile?
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 104716480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).