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

1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
N-(2-Cyanophenyl)piperazine
CID 2735875
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
3-Fluoro-4-piperazin-1-yl-benzonitrile
CID 596113
2-(4-Methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
CID 693288
1-(2,3-Xylyl)piperazine
CID 70541
2-Mepp
CID 91965
2-(Benzylamino)benzonitrile
CID 324787
1-(2-Ethylphenyl)piperazine
CID 2736460
1-(3-Cyanophenyl)piperazine
CID 11480902
2-Piperidin-1-yl-benzonitrile
CID 2774355
2-[(1-Benzylpiperidin-4-yl)amino]-6-fluorobenzonitrile
CID 2804378

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).