2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile

C16H23N3 — CID 104587166

IUPAC2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile
SMILESCC(C)(C#N)CNCc1ccccc1N1CCCC1
InChIInChI=1S/C16H23N3/c1-16(2,12-17)13-18-11-14-7-3-4-8-15(14)19-9-5-6-10-19/h3-4,7-8,18H,5-6,9-11,13H2,1-2H3
InChIKeyCDMIISFPWQJHJI-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.93
Rot. Bonds5

About 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile

2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile (PubChem CID 104587166) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile
PubChem CID104587166
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile
SMILESCC(C)(C#N)CNCc1ccccc1N1CCCC1
InChIInChI=1S/C16H23N3/c1-16(2,12-17)13-18-11-14-7-3-4-8-15(14)19-9-5-6-10-19/h3-4,7-8,18H,5-6,9-11,13H2,1-2H3
InChIKeyCDMIISFPWQJHJI-UHFFFAOYSA-N
XLogP2.93
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Indoline
CID 10328
N,N'-Di-o-tolylethylenediamine
CID 66759
3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
2-Methylindoline
CID 23305
2,N-Dimethylaniline
CID 69137
N-(2-Cyanophenyl)piperazine
CID 2735875
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
Benzenamine, N-ethyl-2-methyl-
CID 7201
2-Mepp
CID 91965
2-(Benzylamino)benzonitrile
CID 324787
Benzenamine, N,N-diethyl-2-methyl-
CID 69075
Benzenamine, 3-methyl-4-(1-pyrrolidinyl)-, hydrochloride (1:1)
CID 109673

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile (CID 104587166) is 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile is CC(C)(C#N)CNCc1ccccc1N1CCCC1.
What is the InChIKey of 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile?
The InChIKey is CDMIISFPWQJHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-16(2,12-17)13-18-11-14-7-3-4-8-15(14)19-9-5-6-10-19/h3-4,7-8,18H,5-6,9-11,13H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile?
2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile has a molecular weight of 257.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile is sourced from PubChem (CID 104587166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).