3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile

C15H21N3O — CID 107466869

IUPAC3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
SMILESCOc1cccc(C#N)c1NC(C)CC1CCCN1
InChIInChI=1S/C15H21N3O/c1-11(9-13-6-4-8-17-13)18-15-12(10-16)5-3-7-14(15)19-2/h3,5,7,11,13,17-18H,4,6,8-9H2,1-2H3
InChIKeyVWEKFJSBFSURFY-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.51
Rot. Bonds5

About 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile

3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile (PubChem CID 107466869) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
PubChem CID107466869
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
SMILESCOc1cccc(C#N)c1NC(C)CC1CCCN1
InChIInChI=1S/C15H21N3O/c1-11(9-13-6-4-8-17-13)18-15-12(10-16)5-3-7-14(15)19-2/h3,5,7,11,13,17-18H,4,6,8-9H2,1-2H3
InChIKeyVWEKFJSBFSURFY-UHFFFAOYSA-N
XLogP2.51
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-pyrrolidin-2-ylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788363
2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 82707999
2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 79541140
2-(1-cyclopropylbutylamino)-3-methoxybenzonitrile
CID 114275975
2-methyl-6-(1-piperidin-2-ylpropan-2-ylamino)benzonitrile
CID 107803271
N-(2-cyano-6-methoxyphenyl)-2-morpholin-3-ylacetamide
CID 107467862
2-[[(2R)-pyrrolidin-2-yl]methoxy]benzonitrile
CID 94406444
2-methoxy-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539126
2-propoxy-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540145
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile (CID 107466869) is 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile is COc1cccc(C#N)c1NC(C)CC1CCCN1.
What is the InChIKey of 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The InChIKey is VWEKFJSBFSURFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(9-13-6-4-8-17-13)18-15-12(10-16)5-3-7-14(15)19-2/h3,5,7,11,13,17-18H,4,6,8-9H2,1-2H3.
What are the key properties of 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107466869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).