2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride

C16H23ClN2O2 — CID 23724396

IUPAC2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cccn2C)cc1OC.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-18-10-4-5-14(18)12-17-9-8-13-6-7-15(19-2)16(11-13)20-3;/h4-7,10-11,17H,8-9,12H2,1-3H3;1H
InChIKeyJEOVANKCXOBJBC-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.80
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride

2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride (PubChem CID 23724396) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride
PubChem CID23724396
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cccn2C)cc1OC.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-18-10-4-5-14(18)12-17-9-8-13-6-7-15(19-2)16(11-13)20-3;/h4-7,10-11,17H,8-9,12H2,1-3H3;1H
InChIKeyJEOVANKCXOBJBC-UHFFFAOYSA-N
XLogP2.80
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride (CID 23724396) is 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride is COc1ccc(CCNCc2cccn2C)cc1OC.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride?
The InChIKey is JEOVANKCXOBJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c1-18-10-4-5-14(18)12-17-9-8-13-6-7-15(19-2)16(11-13)20-3;/h4-7,10-11,17H,8-9,12H2,1-3H3;1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride?
2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride has a molecular weight of 310.83 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 23724396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).