4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile

C14H20N4 — CID 104711568

IUPAC4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
SMILESCC(C)N1CCN(c2cc(C#N)ccc2N)CC1
InChIInChI=1S/C14H20N4/c1-11(2)17-5-7-18(8-6-17)14-9-12(10-15)3-4-13(14)16/h3-4,9,11H,5-8,16H2,1-2H3
InChIKeyYGKMKUNQCOFHBC-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.67
Rot. Bonds2

About 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile

4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile (PubChem CID 104711568) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
PubChem CID104711568
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
SMILESCC(C)N1CCN(c2cc(C#N)ccc2N)CC1
InChIInChI=1S/C14H20N4/c1-11(2)17-5-7-18(8-6-17)14-9-12(10-15)3-4-13(14)16/h3-4,9,11H,5-8,16H2,1-2H3
InChIKeyYGKMKUNQCOFHBC-UHFFFAOYSA-N
XLogP1.67
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.67
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-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 104711887
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326
4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile
CID 113444119
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
3-amino-4-(azepan-1-yl)benzonitrile
CID 43517941
3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 82797085
4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 104711336
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
4-methyl-3-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55091747
2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 70870276
4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 104712099

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile?
The IUPAC name of 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile (CID 104711568) is 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile is CC(C)N1CCN(c2cc(C#N)ccc2N)CC1.
What is the InChIKey of 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile?
The InChIKey is YGKMKUNQCOFHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-11(2)17-5-7-18(8-6-17)14-9-12(10-15)3-4-13(14)16/h3-4,9,11H,5-8,16H2,1-2H3.
What are the key properties of 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile?
4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 104711568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).