2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile

C14H20N4 — CID 102624311

IUPAC2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile
SMILESCN(C)C1CCN(c2ccc(N)c(CC#N)c2)C1
InChIInChI=1S/C14H20N4/c1-17(2)13-6-8-18(10-13)12-3-4-14(16)11(9-12)5-7-15/h3-4,9,13H,5-6,8,10,16H2,1-2H3
InChIKeyRLJVGFKKYTTXTA-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.48
Rot. Bonds3

About 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile

2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile (PubChem CID 102624311) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile
PubChem CID102624311
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile
SMILESCN(C)C1CCN(c2ccc(N)c(CC#N)c2)C1
InChIInChI=1S/C14H20N4/c1-17(2)13-6-8-18(10-13)12-3-4-14(16)11(9-12)5-7-15/h3-4,9,13H,5-6,8,10,16H2,1-2H3
InChIKeyRLJVGFKKYTTXTA-UHFFFAOYSA-N
XLogP1.48
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile
CID 102624752
2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile
CID 102624315
2-[2-amino-5-(3-ethoxypiperidin-1-yl)phenyl]acetonitrile
CID 102624103
2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile
CID 103530598
1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile
CID 102624388
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
2-[2-amino-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)phenyl]acetonitrile
CID 102624588
1-(4-amino-3-propan-2-yloxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 77241165
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile
CID 102623882
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide
CID 79467514

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile (CID 102624311) is 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile is CN(C)C1CCN(c2ccc(N)c(CC#N)c2)C1.
What is the InChIKey of 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile?
The InChIKey is RLJVGFKKYTTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-17(2)13-6-8-18(10-13)12-3-4-14(16)11(9-12)5-7-15/h3-4,9,13H,5-6,8,10,16H2,1-2H3.
What are the key properties of 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile?
2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 102624311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).