3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline

C13H16N2O2 — CID 62327345

IUPAC3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESCOc1ccc(NCc2ccc[nH]2)cc1OC
InChIInChI=1S/C13H16N2O2/c1-16-12-6-5-10(8-13(12)17-2)15-9-11-4-3-7-14-11/h3-8,14-15H,9H2,1-2H3
InChIKeyZDBOFMFASAXTAH-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.64
Rot. Bonds5

About 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline

3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline (PubChem CID 62327345) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline
PubChem CID62327345
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline
SMILESCOc1ccc(NCc2ccc[nH]2)cc1OC
InChIInChI=1S/C13H16N2O2/c1-16-12-6-5-10(8-13(12)17-2)15-9-11-4-3-7-14-11/h3-8,14-15H,9H2,1-2H3
InChIKeyZDBOFMFASAXTAH-UHFFFAOYSA-N
XLogP2.64
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline
CID 55060260
6-methoxy-N-(1H-pyrrol-2-ylmethyl)pyridin-3-amine
CID 62326998
3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327524
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethoxyaniline
CID 39427091
3,4-dimethoxy-N-(naphthalen-1-ylmethyl)aniline
CID 23769843
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline
CID 71046837
3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline
CID 103604390
N-[(5-ethylfuran-2-yl)methyl]-3,4-dimethoxyaniline
CID 62347377
N-(3,4-dimethoxyphenyl)methanethioamide
CID 23047574
3-[2-(dimethylamino)ethoxy]-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328048
N-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethoxyaniline
CID 80650262

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline?
The IUPAC name of 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline (CID 62327345) is 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline.
What is the SMILES notation for 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline?
The canonical SMILES for 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline is COc1ccc(NCc2ccc[nH]2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline?
The InChIKey is ZDBOFMFASAXTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-16-12-6-5-10(8-13(12)17-2)15-9-11-4-3-7-14-11/h3-8,14-15H,9H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline?
3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline has a molecular weight of 232.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline is sourced from PubChem (CID 62327345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).