4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile

C17H25N3 — CID 96519503

IUPAC4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile
SMILESCN(CCCC#N)C[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H25N3/c1-19(11-6-5-10-18)13-17-9-12-20(15-17)14-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9,11-15H2,1H3/t17-/m1/s1
InChIKeyZQAJPAGZFGCPBC-QGZVFWFLSA-N
MW271.41 g/mol
LogP2.74
Rot. Bonds7

About 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile

4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile (PubChem CID 96519503) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile
PubChem CID96519503
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile
SMILESCN(CCCC#N)C[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H25N3/c1-19(11-6-5-10-18)13-17-9-12-20(15-17)14-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9,11-15H2,1H3/t17-/m1/s1
InChIKeyZQAJPAGZFGCPBC-QGZVFWFLSA-N
XLogP2.74
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzylpyrrolidin-3-yl)propanenitrile
CID 83909920
3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982772
1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine
CID 51598828
2-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-(4-fluorophenyl)ethanol
CID 111490262
1-benzyl-3-ethylpyrrolidine
CID 12648208
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methyl-3-piperidin-4-ylbutanamide
CID 119884980
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N,2-dimethylpropanamide;dihydrochloride
CID 119884933
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 119947198
4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 56906132
1-benzyl-3-propylpyrrolidine
CID 12648211
N'-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N'-cyclopropylethane-1,2-diamine
CID 96552859

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile?
The IUPAC name of 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile (CID 96519503) is 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile?
The canonical SMILES for 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile is CN(CCCC#N)C[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile?
The InChIKey is ZQAJPAGZFGCPBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25N3/c1-19(11-6-5-10-18)13-17-9-12-20(15-17)14-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9,11-15H2,1H3/t17-/m1/s1.
What are the key properties of 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile?
4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile has a molecular weight of 271.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile is sourced from PubChem (CID 96519503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).