2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile

C17H26N4 — CID 116692648

IUPAC2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile
SMILESCC1CN(CCC(N)(C#N)c2ccccc2)CC1N(C)C
InChIInChI=1S/C17H26N4/c1-14-11-21(12-16(14)20(2)3)10-9-17(19,13-18)15-7-5-4-6-8-15/h4-8,14,16H,9-12,19H2,1-3H3
InChIKeyIIEYXRKXVOQOIK-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.64
Rot. Bonds5

About 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile

2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile (PubChem CID 116692648) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile
PubChem CID116692648
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile
SMILESCC1CN(CCC(N)(C#N)c2ccccc2)CC1N(C)C
InChIInChI=1S/C17H26N4/c1-14-11-21(12-16(14)20(2)3)10-9-17(19,13-18)15-7-5-4-6-8-15/h4-8,14,16H,9-12,19H2,1-3H3
InChIKeyIIEYXRKXVOQOIK-UHFFFAOYSA-N
XLogP1.64
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3,5-dimethylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692281
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylbutanenitrile
CID 116692572
2-amino-4-(4-cyclopropylpiperazin-1-yl)-2-phenylbutanenitrile
CID 116692537
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanenitrile
CID 81474468
2-amino-4-[cyclohexyl(methyl)amino]-2-phenylbutanenitrile
CID 116692337
1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 112736995
1-(2-chloroethyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81475056
2-amino-4-(2-ethylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692385
2-amino-4-[1-cyclopropylethyl(methyl)amino]-2-phenylbutanenitrile
CID 116692435
2-amino-4-(2,2-dimethylpyrrolidin-1-yl)-2-phenylbutanenitrile
CID 116692576
2-amino-4-[methyl(3,3,3-trifluoropropyl)amino]-2-phenylbutanenitrile
CID 116692620
1-[3-amino-3-(2-fluorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474862

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile (CID 116692648) is 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile is CC1CN(CCC(N)(C#N)c2ccccc2)CC1N(C)C.
What is the InChIKey of 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile?
The InChIKey is IIEYXRKXVOQOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-14-11-21(12-16(14)20(2)3)10-9-17(19,13-18)15-7-5-4-6-8-15/h4-8,14,16H,9-12,19H2,1-3H3.
What are the key properties of 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile?
2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile has a molecular weight of 286.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile is sourced from PubChem (CID 116692648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).