[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine

C16H22N2O3 — CID 45496728

IUPAC[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine
SMILESCOc1cc(-n2c(C)cc(CN)c2C)cc(OC)c1OC
InChIInChI=1S/C16H22N2O3/c1-10-6-12(9-17)11(2)18(10)13-7-14(19-3)16(21-5)15(8-13)20-4/h6-8H,9,17H2,1-5H3
InChIKeyWPYHWVQRLWTGTB-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.58
Rot. Bonds5

About [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine

[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine (PubChem CID 45496728) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine
PubChem CID45496728
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine
SMILESCOc1cc(-n2c(C)cc(CN)c2C)cc(OC)c1OC
InChIInChI=1S/C16H22N2O3/c1-10-6-12(9-17)11(2)18(10)13-7-14(19-3)16(21-5)15(8-13)20-4/h6-8H,9,17H2,1-5H3
InChIKeyWPYHWVQRLWTGTB-UHFFFAOYSA-N
XLogP2.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine?
The IUPAC name of [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine (CID 45496728) is [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine.
What is the SMILES notation for [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine?
The canonical SMILES for [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine is COc1cc(-n2c(C)cc(CN)c2C)cc(OC)c1OC.
What is the InChIKey of [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine?
The InChIKey is WPYHWVQRLWTGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-6-12(9-17)11(2)18(10)13-7-14(19-3)16(21-5)15(8-13)20-4/h6-8H,9,17H2,1-5H3.
What are the key properties of [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine?
[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine has a molecular weight of 290.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine is sourced from PubChem (CID 45496728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).