5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride

C14H20Cl2N5- — CID 18003913

IUPAC5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride
SMILESCN1C=CN(CCCNc2ccc(N)cc2C#N)C1.Cl.[Cl-]
InChIInChI=1S/C14H19N5.2ClH/c1-18-7-8-19(11-18)6-2-5-17-14-4-3-13(16)9-12(14)10-15;;/h3-4,7-9,17H,2,5-6,11,16H2,1H3;2*1H/p-1
InChIKeyQPVANFMLYKYUHI-UHFFFAOYSA-M
MW329.26 g/mol
LogP-0.96
Rot. Bonds5

About 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride

5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride (PubChem CID 18003913) has the molecular formula C14H20Cl2N5- and a molecular weight of 329.26 g/mol. Its IUPAC name is 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride.

Molecular Properties

Compound Name5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride
PubChem CID18003913
Molecular FormulaC14H20Cl2N5-
Molecular Weight329.26 g/mol
Exact Mass328.11
IUPAC Name5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride
SMILESCN1C=CN(CCCNc2ccc(N)cc2C#N)C1.Cl.[Cl-]
InChIInChI=1S/C14H19N5.2ClH/c1-18-7-8-19(11-18)6-2-5-17-14-4-3-13(16)9-12(14)10-15;;/h3-4,7-9,17H,2,5-6,11,16H2,1H3;2*1H/p-1
InChIKeyQPVANFMLYKYUHI-UHFFFAOYSA-M
XLogP-0.96
TPSA68.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride?
The IUPAC name of 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride (CID 18003913) is 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride.
What is the SMILES notation for 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride?
The canonical SMILES for 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride is CN1C=CN(CCCNc2ccc(N)cc2C#N)C1.Cl.[Cl-].
What is the InChIKey of 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride?
The InChIKey is QPVANFMLYKYUHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N5.2ClH/c1-18-7-8-19(11-18)6-2-5-17-14-4-3-13(16)9-12(14)10-15;;/h3-4,7-9,17H,2,5-6,11,16H2,1H3;2*1H/p-1.
What are the key properties of 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride?
5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride has a molecular weight of 329.26 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride is sourced from PubChem (CID 18003913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).