(3-cyano-4-methyl-3-phenylpentyl)boronic acid

C13H18BNO2 — CID 154145490

IUPAC(3-cyano-4-methyl-3-phenylpentyl)boronic acid
SMILESCC(C)C(C#N)(CCB(O)O)c1ccccc1
InChIInChI=1S/C13H18BNO2/c1-11(2)13(10-15,8-9-14(16)17)12-6-4-3-5-7-12/h3-7,11,16-17H,8-9H2,1-2H3
InChIKeyBVYYZBVGKREJCB-UHFFFAOYSA-N
MW231.10 g/mol
LogP1.97
Rot. Bonds5

About (3-cyano-4-methyl-3-phenylpentyl)boronic acid

(3-cyano-4-methyl-3-phenylpentyl)boronic acid (PubChem CID 154145490) has the molecular formula C13H18BNO2 and a molecular weight of 231.10 g/mol. Its IUPAC name is (3-cyano-4-methyl-3-phenylpentyl)boronic acid.

Molecular Properties

Compound Name(3-cyano-4-methyl-3-phenylpentyl)boronic acid
PubChem CID154145490
Molecular FormulaC13H18BNO2
Molecular Weight231.10 g/mol
Exact Mass231.14
IUPAC Name(3-cyano-4-methyl-3-phenylpentyl)boronic acid
SMILESCC(C)C(C#N)(CCB(O)O)c1ccccc1
InChIInChI=1S/C13H18BNO2/c1-11(2)13(10-15,8-9-14(16)17)12-6-4-3-5-7-12/h3-7,11,16-17H,8-9H2,1-2H3
InChIKeyBVYYZBVGKREJCB-UHFFFAOYSA-N
XLogP1.97
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
CID 10800518
(3-cyano-3-phenylbutyl)boronic acid
CID 154150326
7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
CID 22443910
4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid
CID 18759266
(2R)-2-[(2R)-pentan-2-yl]-2-phenylpentanedinitrile
CID 125496779
2-(4-tert-butylphenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile
CID 26908
5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
CID 70242256
2-hydroxy-5-methyl-2-phenylhexanenitrile
CID 162405988
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
CID 57318140

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-methyl-3-phenylpentyl)boronic acid?
The IUPAC name of (3-cyano-4-methyl-3-phenylpentyl)boronic acid (CID 154145490) is (3-cyano-4-methyl-3-phenylpentyl)boronic acid.
What is the SMILES notation for (3-cyano-4-methyl-3-phenylpentyl)boronic acid?
The canonical SMILES for (3-cyano-4-methyl-3-phenylpentyl)boronic acid is CC(C)C(C#N)(CCB(O)O)c1ccccc1.
What is the InChIKey of (3-cyano-4-methyl-3-phenylpentyl)boronic acid?
The InChIKey is BVYYZBVGKREJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO2/c1-11(2)13(10-15,8-9-14(16)17)12-6-4-3-5-7-12/h3-7,11,16-17H,8-9H2,1-2H3.
What are the key properties of (3-cyano-4-methyl-3-phenylpentyl)boronic acid?
(3-cyano-4-methyl-3-phenylpentyl)boronic acid has a molecular weight of 231.10 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-methyl-3-phenylpentyl)boronic acid is sourced from PubChem (CID 154145490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).