4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile

C14H18N2O2 — CID 97101796

IUPAC4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile
SMILESC[C@H]1OCC[C@@H]1NCCOc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-11-14(6-8-17-11)16-7-9-18-13-4-2-12(10-15)3-5-13/h2-5,11,14,16H,6-9H2,1H3/t11-,14+/m1/s1
InChIKeyWTDSKXBKXRGOMX-RISCZKNCSA-N
MW246.31 g/mol
LogP1.70
Rot. Bonds5

About 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile

4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile (PubChem CID 97101796) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile
PubChem CID97101796
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile
SMILESC[C@H]1OCC[C@@H]1NCCOc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-11-14(6-8-17-11)16-7-9-18-13-4-2-12(10-15)3-5-13/h2-5,11,14,16H,6-9H2,1H3/t11-,14+/m1/s1
InChIKeyWTDSKXBKXRGOMX-RISCZKNCSA-N
XLogP1.70
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(cyclopentylamino)ethoxy]benzonitrile
CID 2199873
4-[(2-methyloxolan-3-yl)amino]benzonitrile
CID 82726591
4-[1-hydroxy-2-[(2-methyloxolan-3-yl)amino]ethyl]benzonitrile
CID 82726281
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042104
4-[2-(methylamino)ethoxy]-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076129
4-cyano-N-(2-methyloxolan-3-yl)benzamide
CID 82729229
(2S,3R)-N-(3-methoxypropyl)-2-methyloxolan-3-amine
CID 97358081
4-[3-[[(2R)-4-methylmorpholin-2-yl]methylamino]propoxy]benzonitrile
CID 95979245
2-methyl-N-(3-propoxypropyl)oxolan-3-amine
CID 82940328
N-(2-cyclopentyloxyethyl)-2-methyloxolan-3-amine
CID 115336994
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile (CID 97101796) is 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile is C[C@H]1OCC[C@@H]1NCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile?
The InChIKey is WTDSKXBKXRGOMX-RISCZKNCSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-14(6-8-17-11)16-7-9-18-13-4-2-12(10-15)3-5-13/h2-5,11,14,16H,6-9H2,1H3/t11-,14+/m1/s1.
What are the key properties of 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile?
4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile is sourced from PubChem (CID 97101796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).