2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile

C14H19N3O2 — CID 117004681

IUPAC2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile
SMILESCOc1ccc(OC)c(N2CCC(NCC#N)C2)c1
InChIInChI=1S/C14H19N3O2/c1-18-12-3-4-14(19-2)13(9-12)17-8-5-11(10-17)16-7-6-15/h3-4,9,11,16H,5,7-8,10H2,1-2H3
InChIKeyUMCKGUPZNVPVMC-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.40
Rot. Bonds5

About 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile

2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile (PubChem CID 117004681) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile
PubChem CID117004681
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile
SMILESCOc1ccc(OC)c(N2CCC(NCC#N)C2)c1
InChIInChI=1S/C14H19N3O2/c1-18-12-3-4-14(19-2)13(9-12)17-8-5-11(10-17)16-7-6-15/h3-4,9,11,16H,5,7-8,10H2,1-2H3
InChIKeyUMCKGUPZNVPVMC-UHFFFAOYSA-N
XLogP1.40
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-methylpiperidin-4-amine
CID 43315071
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004643
N-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792843
1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one
CID 83981268
3-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylpropan-1-amine
CID 83981273
N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
CID 124605853
2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004659
N-[[1-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512555
2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004666
3-cyclopropyl-1-(2,5-dimethoxyphenyl)piperazine
CID 64925366
N-ethyl-1-(4-fluoro-2-methoxyphenyl)pyrrolidin-3-amine
CID 54967543
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile (CID 117004681) is 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile is COc1ccc(OC)c(N2CCC(NCC#N)C2)c1.
What is the InChIKey of 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is UMCKGUPZNVPVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-18-12-3-4-14(19-2)13(9-12)17-8-5-11(10-17)16-7-6-15/h3-4,9,11,16H,5,7-8,10H2,1-2H3.
What are the key properties of 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile?
2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 261.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 117004681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).