4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile

C13H17N3 — CID 130863192

IUPAC4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile
SMILESCC1C(C#N)C(N)CN1Cc1ccccc1
InChIInChI=1S/C13H17N3/c1-10-12(7-14)13(15)9-16(10)8-11-5-3-2-4-6-11/h2-6,10,12-13H,8-9,15H2,1H3
InChIKeyLDEHULCCOVPHBB-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.36
Rot. Bonds2

About 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile

4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile (PubChem CID 130863192) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile
PubChem CID130863192
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile
SMILESCC1C(C#N)C(N)CN1Cc1ccccc1
InChIInChI=1S/C13H17N3/c1-10-12(7-14)13(15)9-16(10)8-11-5-3-2-4-6-11/h2-6,10,12-13H,8-9,15H2,1H3
InChIKeyLDEHULCCOVPHBB-UHFFFAOYSA-N
XLogP1.36
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4S,5S)-1-benzyl-2,4,5-trimethylpiperidin-3-amine
CID 124709573
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
2-amino-1-benzylpiperidine-4-carbonitrile
CID 141163059
1-benzyl-6-methylpiperidin-3-amine
CID 54593768
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
(2R,3S)-1-benzyl-2-methyl-3-(phenylmethoxymethyl)azetidine
CID 139578462
1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile
CID 83851179
(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 178190155
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
1-benzylazetidine-3-carbonitrile
CID 19814762
2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile?
The IUPAC name of 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile (CID 130863192) is 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile is CC1C(C#N)C(N)CN1Cc1ccccc1.
What is the InChIKey of 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile?
The InChIKey is LDEHULCCOVPHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-12(7-14)13(15)9-16(10)8-11-5-3-2-4-6-11/h2-6,10,12-13H,8-9,15H2,1H3.
What are the key properties of 4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile?
4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.36, 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-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 130863192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).