2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile

C14H19N3O2 — CID 103530598

IUPAC2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile
SMILESCOC1CN(c2ccc(N)c(CC#N)c2)CC1OC
InChIInChI=1S/C14H19N3O2/c1-18-13-8-17(9-14(13)19-2)11-3-4-12(16)10(7-11)5-6-15/h3-4,7,13-14H,5,8-9,16H2,1-2H3
InChIKeyWAHSKRMTEYJHLD-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.18
Rot. Bonds4

About 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile

2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile (PubChem CID 103530598) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile
PubChem CID103530598
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile
SMILESCOC1CN(c2ccc(N)c(CC#N)c2)CC1OC
InChIInChI=1S/C14H19N3O2/c1-18-13-8-17(9-14(13)19-2)11-3-4-12(16)10(7-11)5-6-15/h3-4,7,13-14H,5,8-9,16H2,1-2H3
InChIKeyWAHSKRMTEYJHLD-UHFFFAOYSA-N
XLogP1.18
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile (CID 103530598) is 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile is COC1CN(c2ccc(N)c(CC#N)c2)CC1OC.
What is the InChIKey of 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile?
The InChIKey is WAHSKRMTEYJHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-18-13-8-17(9-14(13)19-2)11-3-4-12(16)10(7-11)5-6-15/h3-4,7,13-14H,5,8-9,16H2,1-2H3.
What are the key properties of 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile?
2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile has a molecular weight of 261.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 103530598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).