4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline

C13H20N2O3 — CID 103530677

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
SMILESCOc1cc(N2CC(OC)C(OC)C2)ccc1N
InChIInChI=1S/C13H20N2O3/c1-16-11-6-9(4-5-10(11)14)15-7-12(17-2)13(8-15)18-3/h4-6,12-13H,7-8,14H2,1-3H3
InChIKeyLVYBICZXAMERSK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.13
Rot. Bonds4

About 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline

4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline (PubChem CID 103530677) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
PubChem CID103530677
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
SMILESCOc1cc(N2CC(OC)C(OC)C2)ccc1N
InChIInChI=1S/C13H20N2O3/c1-16-11-6-9(4-5-10(11)14)15-7-12(17-2)13(8-15)18-3/h4-6,12-13H,7-8,14H2,1-3H3
InChIKeyLVYBICZXAMERSK-UHFFFAOYSA-N
XLogP1.13
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline
CID 59291126
1-(4-amino-3-methoxyphenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81465021
4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
CID 129414434
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153
1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 68592542
2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile
CID 103530598
4-(3-methoxy-4-methylpiperidin-1-yl)-2-propan-2-yloxyaniline
CID 102955586
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
CID 57416121
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline (CID 103530677) is 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline is COc1cc(N2CC(OC)C(OC)C2)ccc1N.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline?
The InChIKey is LVYBICZXAMERSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-16-11-6-9(4-5-10(11)14)15-7-12(17-2)13(8-15)18-3/h4-6,12-13H,7-8,14H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline?
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline has a molecular weight of 252.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline is sourced from PubChem (CID 103530677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).