4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile

C13H15N5 — CID 104711813

IUPAC4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCn1ccnc1CCNc1cc(C#N)ccc1N
InChIInChI=1S/C13H15N5/c1-18-7-6-17-13(18)4-5-16-12-8-10(9-14)2-3-11(12)15/h2-3,6-8,16H,4-5,15H2,1H3
InChIKeySYMWDPBZDAGFQE-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.53
Rot. Bonds4

About 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile

4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile (PubChem CID 104711813) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
PubChem CID104711813
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCn1ccnc1CCNc1cc(C#N)ccc1N
InChIInChI=1S/C13H15N5/c1-18-7-6-17-13(18)4-5-16-12-8-10(9-14)2-3-11(12)15/h2-3,6-8,16H,4-5,15H2,1H3
InChIKeySYMWDPBZDAGFQE-UHFFFAOYSA-N
XLogP1.53
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 61212795
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 82775115
4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 63081748
2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
CID 63061895
4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
CID 104712294
5-amino-6-[(1-methylimidazol-2-yl)methylamino]pyridine-3-carbonitrile
CID 103468425
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217
4-amino-3-(3-hydroxybutylamino)benzonitrile
CID 104712041
5-methyl-2-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-2,3-diamine
CID 66278222

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile (CID 104711813) is 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile is Cn1ccnc1CCNc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The InChIKey is SYMWDPBZDAGFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-18-7-6-17-13(18)4-5-16-12-8-10(9-14)2-3-11(12)15/h2-3,6-8,16H,4-5,15H2,1H3.
What are the key properties of 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 104711813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).