3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile

C17H25N3 — CID 61207369

IUPAC3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile
SMILESCC(NCC1CCN(C(C)C)C1)c1cccc(C#N)c1
InChIInChI=1S/C17H25N3/c1-13(2)20-8-7-16(12-20)11-19-14(3)17-6-4-5-15(9-17)10-18/h4-6,9,13-14,16,19H,7-8,11-12H2,1-3H3
InChIKeyWRGRHBKPJUDXDV-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.94
Rot. Bonds5

About 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile

3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile (PubChem CID 61207369) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile
PubChem CID61207369
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile
SMILESCC(NCC1CCN(C(C)C)C1)c1cccc(C#N)c1
InChIInChI=1S/C17H25N3/c1-13(2)20-8-7-16(12-20)11-19-14(3)17-6-4-5-15(9-17)10-18/h4-6,9,13-14,16,19H,7-8,11-12H2,1-3H3
InChIKeyWRGRHBKPJUDXDV-UHFFFAOYSA-N
XLogP2.94
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082
1-(3,4-dichlorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207358
1-(3,4-difluorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207729
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 61208112
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
1-phenyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propan-1-amine
CID 61206975
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 43775849
1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207365

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile (CID 61207369) is 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile is CC(NCC1CCN(C(C)C)C1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile?
The InChIKey is WRGRHBKPJUDXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-13(2)20-8-7-16(12-20)11-19-14(3)17-6-4-5-15(9-17)10-18/h4-6,9,13-14,16,19H,7-8,11-12H2,1-3H3.
What are the key properties of 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile?
3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile has a molecular weight of 271.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 61207369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).