2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride

C15H21ClN2O — CID 17293376

IUPAC2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cccn2C)cc1.Cl
InChIInChI=1S/C15H20N2O.ClH/c1-17-11-3-4-14(17)12-16-10-9-13-5-7-15(18-2)8-6-13;/h3-8,11,16H,9-10,12H2,1-2H3;1H
InChIKeyOHRDSPQXZFQURU-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.79
Rot. Bonds6

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

2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride (PubChem CID 17293376) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride
PubChem CID17293376
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cccn2C)cc1.Cl
InChIInChI=1S/C15H20N2O.ClH/c1-17-11-3-4-14(17)12-16-10-9-13-5-7-15(18-2)8-6-13;/h3-8,11,16H,9-10,12H2,1-2H3;1H
InChIKeyOHRDSPQXZFQURU-UHFFFAOYSA-N
XLogP2.79
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride (CID 17293376) is 2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride is COc1ccc(CCNCc2cccn2C)cc1.Cl.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride?
The InChIKey is OHRDSPQXZFQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.ClH/c1-17-11-3-4-14(17)12-16-10-9-13-5-7-15(18-2)8-6-13;/h3-8,11,16H,9-10,12H2,1-2H3;1H.
What are the key properties of 2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride?
2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride has a molecular weight of 280.80 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17293376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).