N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline

C16H22N2O — CID 66413824

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2ccn(CC)c2)cc1
InChIInChI=1S/C16H22N2O/c1-3-11-19-16-7-5-15(6-8-16)17-12-14-9-10-18(4-2)13-14/h5-10,13,17H,3-4,11-12H2,1-2H3
InChIKeyOTZAAZALCFCAFL-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.91
Rot. Bonds7

About N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline

N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline (PubChem CID 66413824) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline
PubChem CID66413824
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2ccn(CC)c2)cc1
InChIInChI=1S/C16H22N2O/c1-3-11-19-16-7-5-15(6-8-16)17-12-14-9-10-18(4-2)13-14/h5-10,13,17H,3-4,11-12H2,1-2H3
InChIKeyOTZAAZALCFCAFL-UHFFFAOYSA-N
XLogP3.91
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
CID 66399036
4-propan-2-yloxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66398402
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
N-[(1-ethylpyrrol-3-yl)methyl]-3,5-dimethoxyaniline
CID 66398806
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66414383
1-ethyl-N-[(4-propoxyphenyl)methyl]pyrazol-4-amine
CID 43543347
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(1-ethylpyrrol-3-yl)methyl]-4-piperidin-1-ylaniline
CID 66414741
N-[(3-fluoro-4-methylphenyl)methyl]-4-propoxyaniline
CID 63645716
2-[4-[(4-propoxyanilino)methyl]pyrazol-1-yl]ethanol
CID 64829597

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline (CID 66413824) is N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2ccn(CC)c2)cc1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline?
The InChIKey is OTZAAZALCFCAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-11-19-16-7-5-15(6-8-16)17-12-14-9-10-18(4-2)13-14/h5-10,13,17H,3-4,11-12H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline?
N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline has a molecular weight of 258.36 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline is sourced from PubChem (CID 66413824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).