2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile

C15H16N2OS — CID 81398169

IUPAC2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@@H](NCc1cccc(OCC#N)c1)c1cccs1
InChIInChI=1S/C15H16N2OS/c1-12(15-6-3-9-19-15)17-11-13-4-2-5-14(10-13)18-8-7-16/h2-6,9-10,12,17H,8,11H2,1H3/t12-/m1/s1
InChIKeyTYVPCSZKICVUCW-GFCCVEGCSA-N
MW272.37 g/mol
LogP3.50
Rot. Bonds6

About 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile

2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 81398169) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
PubChem CID81398169
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@@H](NCc1cccc(OCC#N)c1)c1cccs1
InChIInChI=1S/C15H16N2OS/c1-12(15-6-3-9-19-15)17-11-13-4-2-5-14(10-13)18-8-7-16/h2-6,9-10,12,17H,8,11H2,1H3/t12-/m1/s1
InChIKeyTYVPCSZKICVUCW-GFCCVEGCSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
(1R)-1-thiophen-2-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 102675126
2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
CID 93027675
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
2-[3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81352016
2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81363735
(1S)-N-[(3-fluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683392
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile (CID 81398169) is 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile is C[C@@H](NCc1cccc(OCC#N)c1)c1cccs1.
What is the InChIKey of 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is TYVPCSZKICVUCW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-12(15-6-3-9-19-15)17-11-13-4-2-5-14(10-13)18-8-7-16/h2-6,9-10,12,17H,8,11H2,1H3/t12-/m1/s1.
What are the key properties of 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile?
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81398169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).