3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile

C13H15ClN2O2 — CID 115247765

IUPAC3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
SMILESCCOc1ccc(NCC2(C#N)COC2)cc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-2-18-12-4-3-10(5-11(12)14)16-7-13(6-15)8-17-9-13/h3-5,16H,2,7-9H2,1H3
InChIKeyVCKMRRUNFBYBDH-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.69
Rot. Bonds5

About 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile

3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile (PubChem CID 115247765) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
PubChem CID115247765
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
SMILESCCOc1ccc(NCC2(C#N)COC2)cc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-2-18-12-4-3-10(5-11(12)14)16-7-13(6-15)8-17-9-13/h3-5,16H,2,7-9H2,1H3
InChIKeyVCKMRRUNFBYBDH-UHFFFAOYSA-N
XLogP2.69
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.69
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

3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol
CID 115243228
4-(3-chloro-4-ethoxyanilino)butanenitrile
CID 115231438
3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
CID 115247791
3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929963
N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202949
3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
CID 82835543
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
CID 115198257
N-(3-chloro-4-ethoxyphenyl)-1-cyanoformamide
CID 115171854
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247835

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile (CID 115247765) is 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile is CCOc1ccc(NCC2(C#N)COC2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile?
The InChIKey is VCKMRRUNFBYBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-18-12-4-3-10(5-11(12)14)16-7-13(6-15)8-17-9-13/h3-5,16H,2,7-9H2,1H3.
What are the key properties of 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile?
3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile has a molecular weight of 266.73 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).