4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile

C12H13N3 — CID 177312185

IUPAC4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile
SMILESN#CC1=C(N)CN(Cc2ccccc2)C1
InChIInChI=1S/C12H13N3/c13-6-11-8-15(9-12(11)14)7-10-4-2-1-3-5-10/h1-5H,7-9,14H2
InChIKeyYBWPQFBCOKQEFA-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.24
Rot. Bonds2

About 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile

4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile (PubChem CID 177312185) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile
PubChem CID177312185
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile
SMILESN#CC1=C(N)CN(Cc2ccccc2)C1
InChIInChI=1S/C12H13N3/c13-6-11-8-15(9-12(11)14)7-10-4-2-1-3-5-10/h1-5H,7-9,14H2
InChIKeyYBWPQFBCOKQEFA-UHFFFAOYSA-N
XLogP1.24
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-phenyl-2,5-dihydropyrrole-3-carbonitrile
CID 15076037
6-amino-2-benzyl-1,3-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 54213695
1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-amine
CID 139357568
methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
CID 67427058
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzylazetidine-3-carbonitrile
CID 19814762
2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
CID 912111
1-benzylazepane
CID 10954328
1-benzyl-N-oxidoazetidin-3-imine
CID 39843484
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-benzylpyrrolidine;propane
CID 143692089
6-benzyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-3-carbonitrile
CID 155155125

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile?
The IUPAC name of 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile (CID 177312185) is 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile.
What is the SMILES notation for 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile?
The canonical SMILES for 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile is N#CC1=C(N)CN(Cc2ccccc2)C1.
What is the InChIKey of 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile?
The InChIKey is YBWPQFBCOKQEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c13-6-11-8-15(9-12(11)14)7-10-4-2-1-3-5-10/h1-5H,7-9,14H2.
What are the key properties of 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile?
4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile has a molecular weight of 199.26 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile is sourced from PubChem (CID 177312185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).