[(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine

C15H23N3O4 — CID 71486419

IUPAC[(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine
SMILESCOc1ccc(CO/N=C2\CNCC2CN)c(OC)c1OC
InChIInChI=1S/C15H23N3O4/c1-19-13-5-4-10(14(20-2)15(13)21-3)9-22-18-12-8-17-7-11(12)6-16/h4-5,11,17H,6-9,16H2,1-3H3/b18-12+
InChIKeyXWEVSGMYIMERFF-LDADJPATSA-N
MW309.37 g/mol
LogP0.76
Rot. Bonds7

About [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine

[(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine (PubChem CID 71486419) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine
PubChem CID71486419
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name[(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine
SMILESCOc1ccc(CO/N=C2\CNCC2CN)c(OC)c1OC
InChIInChI=1S/C15H23N3O4/c1-19-13-5-4-10(14(20-2)15(13)21-3)9-22-18-12-8-17-7-11(12)6-16/h4-5,11,17H,6-9,16H2,1-3H3/b18-12+
InChIKeyXWEVSGMYIMERFF-LDADJPATSA-N
XLogP0.76
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine?
The IUPAC name of [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine (CID 71486419) is [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine is COc1ccc(CO/N=C2\CNCC2CN)c(OC)c1OC.
What is the InChIKey of [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine?
The InChIKey is XWEVSGMYIMERFF-LDADJPATSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-19-13-5-4-10(14(20-2)15(13)21-3)9-22-18-12-8-17-7-11(12)6-16/h4-5,11,17H,6-9,16H2,1-3H3/b18-12+.
What are the key properties of [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine?
[(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine has a molecular weight of 309.37 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(2,3,4-trimethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 71486419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).