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

C16H19N3O — CID 66410713

IUPAC2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
SMILESCCCn1cccc1CNc1ccc(OCC#N)cc1
InChIInChI=1S/C16H19N3O/c1-2-10-19-11-3-4-15(19)13-18-14-5-7-16(8-6-14)20-12-9-17/h3-8,11,18H,2,10,12-13H2,1H3
InChIKeyOLKZHLFNDFBZPO-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.41
Rot. Bonds7

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

2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile (PubChem CID 66410713) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
PubChem CID66410713
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
SMILESCCCn1cccc1CNc1ccc(OCC#N)cc1
InChIInChI=1S/C16H19N3O/c1-2-10-19-11-3-4-15(19)13-18-14-5-7-16(8-6-14)20-12-9-17/h3-8,11,18H,2,10,12-13H2,1H3
InChIKeyOLKZHLFNDFBZPO-UHFFFAOYSA-N
XLogP3.41
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.41
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

2-[4-[(1-ethylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410714
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66411132
4-butan-2-yl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412299
4-pentyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413662
2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
CID 66399036
4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412293
3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66410687
2-N,2-N-dimethyl-5-N-[(1-propylpyrrol-2-yl)methyl]pyridine-2,5-diamine
CID 66410551
1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea
CID 66412531
4-ethoxy-3-methoxy-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66410561
4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411382

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile (CID 66410713) is 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile is CCCn1cccc1CNc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile?
The InChIKey is OLKZHLFNDFBZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-10-19-11-3-4-15(19)13-18-14-5-7-16(8-6-14)20-12-9-17/h3-8,11,18H,2,10,12-13H2,1H3.
What are the key properties of 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile?
2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 66410713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).