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

C16H22N2O2 — CID 3141735

IUPAC2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
SMILESCOc1ccc(CCNCc2cccn2C)cc1OC
InChIInChI=1S/C16H22N2O2/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
InChIKeyPFOBIGQYENZDPV-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.37
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (PubChem CID 3141735) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
PubChem CID3141735
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
SMILESCOc1ccc(CCNCc2cccn2C)cc1OC
InChIInChI=1S/C16H22N2O2/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
InChIKeyPFOBIGQYENZDPV-UHFFFAOYSA-N
XLogP2.37
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.37
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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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
CID 2210583
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 2163807
N-[(1-methylpyrrol-2-yl)methyl]-2-thiophen-3-ylethanamine
CID 62132424
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 124932051
2-(3,4-dimethoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 17410141
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
1-(2,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 55191272
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (CID 3141735) is 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine is COc1ccc(CCNCc2cccn2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The InChIKey is PFOBIGQYENZDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/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.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine has a molecular weight of 274.36 g/mol, XLogP of 2.37, 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 is sourced from PubChem (CID 3141735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).