2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile

C16H18N2OS — CID 43767915

IUPAC2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile
SMILESCC(C)C(Nc1ccc(OCC#N)cc1)c1cccs1
InChIInChI=1S/C16H18N2OS/c1-12(2)16(15-4-3-11-20-15)18-13-5-7-14(8-6-13)19-10-9-17/h3-8,11-12,16,18H,10H2,1-2H3
InChIKeyHSVUJBLYBHXBPP-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.46
Rot. Bonds6

About 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile

2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile (PubChem CID 43767915) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile
PubChem CID43767915
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile
SMILESCC(C)C(Nc1ccc(OCC#N)cc1)c1cccs1
InChIInChI=1S/C16H18N2OS/c1-12(2)16(15-4-3-11-20-15)18-13-5-7-14(8-6-13)19-10-9-17/h3-8,11-12,16,18H,10H2,1-2H3
InChIKeyHSVUJBLYBHXBPP-UHFFFAOYSA-N
XLogP4.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.46
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-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
CID 93027675
2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile
CID 43203333
4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 43763766
3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 43762497
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
4-[(dimethylamino)methyl]-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43791361
2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
CID 114228123
4-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43769722
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
3-fluoro-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 102815767
2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43181580

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile (CID 43767915) is 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile is CC(C)C(Nc1ccc(OCC#N)cc1)c1cccs1.
What is the InChIKey of 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile?
The InChIKey is HSVUJBLYBHXBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12(2)16(15-4-3-11-20-15)18-13-5-7-14(8-6-13)19-10-9-17/h3-8,11-12,16,18H,10H2,1-2H3.
What are the key properties of 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile?
2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile has a molecular weight of 286.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 43767915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).