4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile

C16H23N3 — CID 104712194

IUPAC4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile
SMILESCC(C)C1CCCCC1Nc1cc(C#N)ccc1N
InChIInChI=1S/C16H23N3/c1-11(2)13-5-3-4-6-15(13)19-16-9-12(10-17)7-8-14(16)18/h7-9,11,13,15,19H,3-6,18H2,1-2H3
InChIKeyHTRYDWWAAPTNEK-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.77
Rot. Bonds3

About 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile

4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile (PubChem CID 104712194) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile
PubChem CID104712194
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile
SMILESCC(C)C1CCCCC1Nc1cc(C#N)ccc1N
InChIInChI=1S/C16H23N3/c1-11(2)13-5-3-4-6-15(13)19-16-9-12(10-17)7-8-14(16)18/h7-9,11,13,15,19H,3-6,18H2,1-2H3
InChIKeyHTRYDWWAAPTNEK-UHFFFAOYSA-N
XLogP3.77
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile (CID 104712194) is 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile is CC(C)C1CCCCC1Nc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile?
The InChIKey is HTRYDWWAAPTNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-11(2)13-5-3-4-6-15(13)19-16-9-12(10-17)7-8-14(16)18/h7-9,11,13,15,19H,3-6,18H2,1-2H3.
What are the key properties of 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile?
4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 104712194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).