4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

C16H22BN3O2 — CID 170806307

IUPAC4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
SMILESCC1(C)OB(C(=Cc2cc(N)ccc2C#N)CN)OC1(C)C
InChIInChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)13(10-19)7-12-8-14(20)6-5-11(12)9-18/h5-8H,10,19-20H2,1-4H3
InChIKeyKMNFKSYOICLRNG-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.11
Rot. Bonds3

About 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (PubChem CID 170806307) has the molecular formula C16H22BN3O2 and a molecular weight of 299.18 g/mol. Its IUPAC name is 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
PubChem CID170806307
Molecular FormulaC16H22BN3O2
Molecular Weight299.18 g/mol
Exact Mass299.18
IUPAC Name4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
SMILESCC1(C)OB(C(=Cc2cc(N)ccc2C#N)CN)OC1(C)C
InChIInChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)13(10-19)7-12-8-14(20)6-5-11(12)9-18/h5-8H,10,19-20H2,1-4H3
InChIKeyKMNFKSYOICLRNG-UHFFFAOYSA-N
XLogP2.11
TPSA94.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814452
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluoroaniline
CID 170806022
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170806759
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyridine-3-carbonitrile
CID 170806290
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170806373
6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile
CID 170805997
3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
CID 170806934
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile
CID 170806767
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyaniline
CID 170806433
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxyaniline
CID 170806434
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
CID 170805923

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The IUPAC name of 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (CID 170806307) is 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is CC1(C)OB(C(=Cc2cc(N)ccc2C#N)CN)OC1(C)C.
What is the InChIKey of 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The InChIKey is KMNFKSYOICLRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)13(10-19)7-12-8-14(20)6-5-11(12)9-18/h5-8H,10,19-20H2,1-4H3.
What are the key properties of 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile has a molecular weight of 299.18 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 170806307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).