2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile

C15H17N3O — CID 66399036

IUPAC2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
SMILESCCn1ccc(CNc2ccc(OCC#N)cc2)c1
InChIInChI=1S/C15H17N3O/c1-2-18-9-7-13(12-18)11-17-14-3-5-15(6-4-14)19-10-8-16/h3-7,9,12,17H,2,10-11H2,1H3
InChIKeyMYJUYBQIBHUTQS-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile

2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile (PubChem CID 66399036) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
PubChem CID66399036
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
SMILESCCn1ccc(CNc2ccc(OCC#N)cc2)c1
InChIInChI=1S/C15H17N3O/c1-2-18-9-7-13(12-18)11-17-14-3-5-15(6-4-14)19-10-8-16/h3-7,9,12,17H,2,10-11H2,1H3
InChIKeyMYJUYBQIBHUTQS-UHFFFAOYSA-N
XLogP3.02
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylpyrrol-3-yl)methyl]-4-propoxyaniline
CID 66413824
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-[(1-ethylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410714
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
CID 63051864
2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410713
N-[(1-ethylpyrrol-3-yl)methyl]-3,5-dimethoxyaniline
CID 66398806
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43776610
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
4-propan-2-yloxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66398402
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile (CID 66399036) is 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile is CCn1ccc(CNc2ccc(OCC#N)cc2)c1.
What is the InChIKey of 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile?
The InChIKey is MYJUYBQIBHUTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-18-9-7-13(12-18)11-17-14-3-5-15(6-4-14)19-10-8-16/h3-7,9,12,17H,2,10-11H2,1H3.
What are the key properties of 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile?
2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 66399036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).