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

C17H20N2OS — CID 93027675

IUPAC2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
SMILESCC(C)[C@H](NCc1ccc(OCC#N)cc1)c1cccs1
InChIInChI=1S/C17H20N2OS/c1-13(2)17(16-4-3-11-21-16)19-12-14-5-7-15(8-6-14)20-10-9-18/h3-8,11,13,17,19H,10,12H2,1-2H3/t17-/m0/s1
InChIKeyLWROFGTUMWSVOQ-KRWDZBQOSA-N
MW300.43 g/mol
LogP4.14
Rot. Bonds7

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

2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 93027675) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
PubChem CID93027675
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
SMILESCC(C)[C@H](NCc1ccc(OCC#N)cc1)c1cccs1
InChIInChI=1S/C17H20N2OS/c1-13(2)17(16-4-3-11-21-16)19-12-14-5-7-15(8-6-14)20-10-9-18/h3-8,11,13,17,19H,10,12H2,1-2H3/t17-/m0/s1
InChIKeyLWROFGTUMWSVOQ-KRWDZBQOSA-N
XLogP4.14
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile
CID 43767915
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 63011584
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]phenol
CID 43225843
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316
2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile
CID 43203333
2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 61223958
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]benzenesulfonamide
CID 43760203
N-[(4-prop-2-enoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182769
5-[(2-methyl-1-thiophen-2-ylpropyl)amino]pentanenitrile
CID 60697402
N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178109

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile (CID 93027675) is 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile is CC(C)[C@H](NCc1ccc(OCC#N)cc1)c1cccs1.
What is the InChIKey of 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is LWROFGTUMWSVOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13(2)17(16-4-3-11-21-16)19-12-14-5-7-15(8-6-14)20-10-9-18/h3-8,11,13,17,19H,10,12H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile?
2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 300.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 93027675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).