3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline

C14H18N2O2 — CID 66407427

IUPAC3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESCCOc1cc(NCc2cc[nH]c2)ccc1OC
InChIInChI=1S/C14H18N2O2/c1-3-18-14-8-12(4-5-13(14)17-2)16-10-11-6-7-15-9-11/h4-9,15-16H,3,10H2,1-2H3
InChIKeyFIOLXJFYLOORLO-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.03
Rot. Bonds6

About 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline

3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66407427) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66407427
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESCCOc1cc(NCc2cc[nH]c2)ccc1OC
InChIInChI=1S/C14H18N2O2/c1-3-18-14-8-12(4-5-13(14)17-2)16-10-11-6-7-15-9-11/h4-9,15-16H,3,10H2,1-2H3
InChIKeyFIOLXJFYLOORLO-UHFFFAOYSA-N
XLogP3.03
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.03
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

N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 60790045
3-ethoxy-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43729883
3-ethoxy-4-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 43729859
N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 43729850
3-ethoxy-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416311
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
3-ethoxy-4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62358267
3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
CID 63333064
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 39423555
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 115761993
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66407427) is 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline is CCOc1cc(NCc2cc[nH]c2)ccc1OC.
What is the InChIKey of 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is FIOLXJFYLOORLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-18-14-8-12(4-5-13(14)17-2)16-10-11-6-7-15-9-11/h4-9,15-16H,3,10H2,1-2H3.
What are the key properties of 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline?
3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 246.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66407427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).