4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline

C14H22N2O2 — CID 103531043

IUPAC4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline
SMILESCOC1CN(C(C)c2ccc(N)cc2)CC1OC
InChIInChI=1S/C14H22N2O2/c1-10(11-4-6-12(15)7-5-11)16-8-13(17-2)14(9-16)18-3/h4-7,10,13-14H,8-9,15H2,1-3H3
InChIKeyLMVUOIIEGLNCBA-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds4

About 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline

4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline (PubChem CID 103531043) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline
PubChem CID103531043
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline
SMILESCOC1CN(C(C)c2ccc(N)cc2)CC1OC
InChIInChI=1S/C14H22N2O2/c1-10(11-4-6-12(15)7-5-11)16-8-13(17-2)14(9-16)18-3/h4-7,10,13-14H,8-9,15H2,1-3H3
InChIKeyLMVUOIIEGLNCBA-UHFFFAOYSA-N
XLogP1.68
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline?
The IUPAC name of 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline (CID 103531043) is 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline.
What is the SMILES notation for 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline?
The canonical SMILES for 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline is COC1CN(C(C)c2ccc(N)cc2)CC1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline?
The InChIKey is LMVUOIIEGLNCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(11-4-6-12(15)7-5-11)16-8-13(17-2)14(9-16)18-3/h4-7,10,13-14H,8-9,15H2,1-3H3.
What are the key properties of 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline?
4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline has a molecular weight of 250.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline is sourced from PubChem (CID 103531043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).