2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile

C13H16N2O2 — CID 54886831

IUPAC2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile
SMILESCOc1ccc(NC(C#N)C2CCOC2)cc1
InChIInChI=1S/C13H16N2O2/c1-16-12-4-2-11(3-5-12)15-13(8-14)10-6-7-17-9-10/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyIGLRQQPXTNRIQM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.04
Rot. Bonds4

About 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile

2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile (PubChem CID 54886831) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile
PubChem CID54886831
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile
SMILESCOc1ccc(NC(C#N)C2CCOC2)cc1
InChIInChI=1S/C13H16N2O2/c1-16-12-4-2-11(3-5-12)15-13(8-14)10-6-7-17-9-10/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyIGLRQQPXTNRIQM-UHFFFAOYSA-N
XLogP2.04
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.04
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-(3-methoxyanilino)-2-(oxan-3-yl)acetonitrile
CID 63739529
2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile
CID 82837638
methyl 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetate
CID 54889486
N-[(4-methoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276481
N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 115916988
2-(4-chloroanilino)-2-cyclopropylacetonitrile
CID 61310144
2-(cyclopentylamino)-2-(oxolan-3-yl)acetonitrile
CID 61002248
2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
CID 54890217
2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile
CID 55066228
N-(4-methoxyphenyl)-2-(oxan-4-yl)propanamide
CID 110876397
3-(4-methoxyphenoxy)-2-(oxolan-3-yl)propan-1-ol
CID 117237928
2-(3-methoxyphenyl)-N-methyl-2-(oxolan-3-yl)ethanamine
CID 105496707

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile?
The IUPAC name of 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile (CID 54886831) is 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile?
The canonical SMILES for 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile is COc1ccc(NC(C#N)C2CCOC2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile?
The InChIKey is IGLRQQPXTNRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-16-12-4-2-11(3-5-12)15-13(8-14)10-6-7-17-9-10/h2-5,10,13,15H,6-7,9H2,1H3.
What are the key properties of 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile?
2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile has a molecular weight of 232.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile is sourced from PubChem (CID 54886831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).