4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride

C19H21ClN4O — CID 3088057

IUPAC4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride
SMILESCCNCCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl
InChIInChI=1S/C19H20N4O.ClH/c1-2-22-9-10-23-18(14-5-3-4-6-15(14)19(23)24)16-11-13(12-20)7-8-17(16)21;/h3-8,11,18,22H,2,9-10,21H2,1H3;1H
InChIKeyMMXVVMRRANTFRT-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.72
Rot. Bonds5

About 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride

4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride (PubChem CID 3088057) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride
PubChem CID3088057
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride
SMILESCCNCCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl
InChIInChI=1S/C19H20N4O.ClH/c1-2-22-9-10-23-18(14-5-3-4-6-15(14)19(23)24)16-11-13(12-20)7-8-17(16)21;/h3-8,11,18,22H,2,9-10,21H2,1H3;1H
InChIKeyMMXVVMRRANTFRT-UHFFFAOYSA-N
XLogP2.72
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride (CID 3088057) is 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride is CCNCCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl.
What is the InChIKey of 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride?
The InChIKey is MMXVVMRRANTFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.ClH/c1-2-22-9-10-23-18(14-5-3-4-6-15(14)19(23)24)16-11-13(12-20)7-8-17(16)21;/h3-8,11,18,22H,2,9-10,21H2,1H3;1H.
What are the key properties of 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride?
4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride has a molecular weight of 356.86 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 3088057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).