2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride

C12H16ClN3O — CID 141379543

IUPAC2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride
SMILESCC(C)NCC(=O)c1ccc(N)c(C#N)c1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13;/h3-5,8,15H,7,14H2,1-2H3;1H
InChIKeyHSPIJQLQJKKOGN-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.74
Rot. Bonds4

About 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride

2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride (PubChem CID 141379543) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride
PubChem CID141379543
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride
SMILESCC(C)NCC(=O)c1ccc(N)c(C#N)c1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13;/h3-5,8,15H,7,14H2,1-2H3;1H
InChIKeyHSPIJQLQJKKOGN-UHFFFAOYSA-N
XLogP1.74
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride?
The IUPAC name of 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride (CID 141379543) is 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride is CC(C)NCC(=O)c1ccc(N)c(C#N)c1.Cl.
What is the InChIKey of 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride?
The InChIKey is HSPIJQLQJKKOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13;/h3-5,8,15H,7,14H2,1-2H3;1H.
What are the key properties of 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride?
2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride is sourced from PubChem (CID 141379543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).