3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile

C13H17N3O — CID 43518180

IUPAC3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
SMILESCOC1CCN(c2ccc(C#N)cc2N)CC1
InChIInChI=1S/C13H17N3O/c1-17-11-4-6-16(7-5-11)13-3-2-10(9-14)8-12(13)15/h2-3,8,11H,4-7,15H2,1H3
InChIKeyVOPDFGOGGOLXSB-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.76
Rot. Bonds2

About 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile

3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile (PubChem CID 43518180) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
PubChem CID43518180
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
SMILESCOC1CCN(c2ccc(C#N)cc2N)CC1
InChIInChI=1S/C13H17N3O/c1-17-11-4-6-16(7-5-11)13-3-2-10(9-14)8-12(13)15/h2-3,8,11H,4-7,15H2,1H3
InChIKeyVOPDFGOGGOLXSB-UHFFFAOYSA-N
XLogP1.76
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420
3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile
CID 54985970
3-amino-4-(azepan-1-yl)benzonitrile
CID 43517941
3-amino-4-(4-methoxypiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
CID 43372899
2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile
CID 113444673
2-amino-5-(4-methoxypiperidin-1-yl)benzonitrile
CID 113323838
3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
CID 79687962
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326
3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419128
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
CID 30031874
3-amino-4-(3-propylazetidin-1-yl)benzonitrile
CID 79689685

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile?
The IUPAC name of 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile (CID 43518180) is 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile is COC1CCN(c2ccc(C#N)cc2N)CC1.
What is the InChIKey of 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile?
The InChIKey is VOPDFGOGGOLXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-11-4-6-16(7-5-11)13-3-2-10(9-14)8-12(13)15/h2-3,8,11H,4-7,15H2,1H3.
What are the key properties of 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile?
3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 43518180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).