2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile

C15H16N2OS — CID 43203333

IUPAC2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile
SMILESCCC(Nc1ccc(OCC#N)cc1)c1cccs1
InChIInChI=1S/C15H16N2OS/c1-2-14(15-4-3-11-19-15)17-12-5-7-13(8-6-12)18-10-9-16/h3-8,11,14,17H,2,10H2,1H3
InChIKeyVJHKKDHQLVYRLT-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.21
Rot. Bonds6

About 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile

2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile (PubChem CID 43203333) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile
PubChem CID43203333
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile
SMILESCCC(Nc1ccc(OCC#N)cc1)c1cccs1
InChIInChI=1S/C15H16N2OS/c1-2-14(15-4-3-11-19-15)17-12-5-7-13(8-6-12)18-10-9-16/h3-8,11,14,17H,2,10H2,1H3
InChIKeyVJHKKDHQLVYRLT-UHFFFAOYSA-N
XLogP4.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.21
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-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile
CID 43767915
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
CID 107276105
2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
CID 93027675
5-ethoxy-3-N-(1-thiophen-2-ylpropyl)benzene-1,3-diamine
CID 80739715
2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
CID 115500249
3-(1-thiophen-2-ylpropylamino)pyridazine-4-carbonitrile
CID 80510343
4-cyclopentylsulfanyl-N-(1-thiophen-2-ylpropyl)aniline
CID 43726275
2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile
CID 113354006
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974
2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
CID 43721247

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile (CID 43203333) is 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile is CCC(Nc1ccc(OCC#N)cc1)c1cccs1.
What is the InChIKey of 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile?
The InChIKey is VJHKKDHQLVYRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-2-14(15-4-3-11-19-15)17-12-5-7-13(8-6-12)18-10-9-16/h3-8,11,14,17H,2,10H2,1H3.
What are the key properties of 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile?
2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile has a molecular weight of 272.37 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile is sourced from PubChem (CID 43203333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).