3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile

C15H21N3 — CID 55117722

IUPAC3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile
SMILESCN1CCC(CNC(CC#N)c2ccccc2)C1
InChIInChI=1S/C15H21N3/c1-18-10-8-13(12-18)11-17-15(7-9-16)14-5-3-2-4-6-14/h2-6,13,15,17H,7-8,10-12H2,1H3
InChIKeyMISONFIJXDAVDB-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.18
Rot. Bonds5

About 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile

3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile (PubChem CID 55117722) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile
PubChem CID55117722
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile
SMILESCN1CCC(CNC(CC#N)c2ccccc2)C1
InChIInChI=1S/C15H21N3/c1-18-10-8-13(12-18)11-17-15(7-9-16)14-5-3-2-4-6-14/h2-6,13,15,17H,7-8,10-12H2,1H3
InChIKeyMISONFIJXDAVDB-UHFFFAOYSA-N
XLogP2.18
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile
CID 55117440
N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylbutan-1-amine
CID 60856064
(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine
CID 99615093
2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylethanamine
CID 103464163
N',N'-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethane-1,2-diamine
CID 62656324
(1R)-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethanamine
CID 81350574
1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine
CID 60857570
1-phenyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propan-1-amine
CID 61206975
3-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanenitrile
CID 62778213
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 60857323
3-[(1-methylpiperidin-3-yl)methylamino]-2-phenylpropanenitrile
CID 64538451
1-(2-methylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 54927501

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile (CID 55117722) is 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile is CN1CCC(CNC(CC#N)c2ccccc2)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile?
The InChIKey is MISONFIJXDAVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-18-10-8-13(12-18)11-17-15(7-9-16)14-5-3-2-4-6-14/h2-6,13,15,17H,7-8,10-12H2,1H3.
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile?
3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile has a molecular weight of 243.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile is sourced from PubChem (CID 55117722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).