4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline

C13H20N2O2 — CID 121203946

IUPAC4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline
SMILESCCOC1CN(c2ccc(N)cc2)CC1OC
InChIInChI=1S/C13H20N2O2/c1-3-17-13-9-15(8-12(13)16-2)11-6-4-10(14)5-7-11/h4-7,12-13H,3,8-9,14H2,1-2H3
InChIKeyLTYRVCWUHFJDOP-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.51
Rot. Bonds4

About 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline

4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline (PubChem CID 121203946) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline
PubChem CID121203946
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline
SMILESCCOC1CN(c2ccc(N)cc2)CC1OC
InChIInChI=1S/C13H20N2O2/c1-3-17-13-9-15(8-12(13)16-2)11-6-4-10(14)5-7-11/h4-7,12-13H,3,8-9,14H2,1-2H3
InChIKeyLTYRVCWUHFJDOP-UHFFFAOYSA-N
XLogP1.51
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.51
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
CID 129414434
1-[4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]propan-1-one
CID 114065871
4-[3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]aniline
CID 121202650
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
CID 103530677
2-[(3R,4R)-3-ethoxy-4-methoxypyrrolidin-1-yl]ethanamine
CID 129498587
1-(4-aminophenyl)azepane-3,4,5,6-tetrol
CID 23103824
2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile
CID 103530598
4-[(2S,5R)-2,5-diethoxymorpholin-4-yl]aniline
CID 97049809
4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline
CID 170049377
4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline
CID 103533938
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
4-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]aniline
CID 103531043

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline?
The IUPAC name of 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline (CID 121203946) is 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline.
What is the SMILES notation for 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline?
The canonical SMILES for 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline is CCOC1CN(c2ccc(N)cc2)CC1OC.
What is the InChIKey of 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline?
The InChIKey is LTYRVCWUHFJDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-17-13-9-15(8-12(13)16-2)11-6-4-10(14)5-7-11/h4-7,12-13H,3,8-9,14H2,1-2H3.
What are the key properties of 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline?
4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline has a molecular weight of 236.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline is sourced from PubChem (CID 121203946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).