N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline

C13H16N2O — CID 71046837

IUPACN-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline
SMILESCCNc1ccc(OC)c(-c2ccc[nH]2)c1
InChIInChI=1S/C13H16N2O/c1-3-14-10-6-7-13(16-2)11(9-10)12-5-4-8-15-12/h4-9,14-15H,3H2,1-2H3
InChIKeyXZLDVTFOSHNNNF-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.12
Rot. Bonds4

About N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline

N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline (PubChem CID 71046837) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline.

Molecular Properties

Compound NameN-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline
PubChem CID71046837
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline
SMILESCCNc1ccc(OC)c(-c2ccc[nH]2)c1
InChIInChI=1S/C13H16N2O/c1-3-14-10-6-7-13(16-2)11(9-10)12-5-4-8-15-12/h4-9,14-15H,3H2,1-2H3
InChIKeyXZLDVTFOSHNNNF-UHFFFAOYSA-N
XLogP3.12
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylamino)-2-methoxyphenol
CID 43743866
3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327345
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
3-(4-methoxy-3-phenylanilino)propane-1,2-diol
CID 168597528
ethane;N-ethyl-3-methoxyaniline
CID 142222302
2-(2-bromo-4-methoxyphenyl)-1H-pyrrole
CID 167495412
4-N-ethyl-2-methoxy-1-N-(1-methoxyethyl)benzene-1,4-diamine
CID 70469273
N-ethyl-4-fluoro-3,5-dimethoxyaniline
CID 10943484
4-ethoxy-N-ethyl-3-methylaniline
CID 82490653
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
2-(2,5-dimethoxyphenyl)-N-ethylimidazo[1,2-a]pyridin-6-amine
CID 82059748
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline?
The IUPAC name of N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline (CID 71046837) is N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline.
What is the SMILES notation for N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline?
The canonical SMILES for N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline is CCNc1ccc(OC)c(-c2ccc[nH]2)c1.
What is the InChIKey of N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline?
The InChIKey is XZLDVTFOSHNNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-14-10-6-7-13(16-2)11(9-10)12-5-4-8-15-12/h4-9,14-15H,3H2,1-2H3.
What are the key properties of N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline?
N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline has a molecular weight of 216.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methoxy-3-(1H-pyrrol-2-yl)aniline is sourced from PubChem (CID 71046837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).