3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile

C13H16N4 — CID 116940438

IUPAC3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
SMILESCn1cnc2cc(C(N)C(C)(C)C#N)ccc21
InChIInChI=1S/C13H16N4/c1-13(2,7-14)12(15)9-4-5-11-10(6-9)16-8-17(11)3/h4-6,8,12H,15H2,1-3H3
InChIKeyPNNPJCOJCXAITI-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.12
Rot. Bonds2

About 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile

3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile (PubChem CID 116940438) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
PubChem CID116940438
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
SMILESCn1cnc2cc(C(N)C(C)(C)C#N)ccc21
InChIInChI=1S/C13H16N4/c1-13(2,7-14)12(15)9-4-5-11-10(6-9)16-8-17(11)3/h4-6,8,12H,15H2,1-3H3
InChIKeyPNNPJCOJCXAITI-UHFFFAOYSA-N
XLogP2.12
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile?
The IUPAC name of 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile (CID 116940438) is 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile.
What is the SMILES notation for 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile?
The canonical SMILES for 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile is Cn1cnc2cc(C(N)C(C)(C)C#N)ccc21.
What is the InChIKey of 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile?
The InChIKey is PNNPJCOJCXAITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-13(2,7-14)12(15)9-4-5-11-10(6-9)16-8-17(11)3/h4-6,8,12H,15H2,1-3H3.
What are the key properties of 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile?
3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile has a molecular weight of 228.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile is sourced from PubChem (CID 116940438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).