4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine

C18H26BNO2 — CID 140810928

IUPAC4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine
SMILESCC1(C)OB(c2ccc(C3=CCC(N)CC3)cc2)OC1(C)C
InChIInChI=1S/C18H26BNO2/c1-17(2)18(3,4)22-19(21-17)15-9-5-13(6-10-15)14-7-11-16(20)12-8-14/h5-7,9-10,16H,8,11-12,20H2,1-4H3
InChIKeyKPDVIQJSAFEUAF-UHFFFAOYSA-N
MW299.22 g/mol
LogP2.88
Rot. Bonds2

About 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine (PubChem CID 140810928) has the molecular formula C18H26BNO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine
PubChem CID140810928
Molecular FormulaC18H26BNO2
Molecular Weight299.22 g/mol
Exact Mass299.21
IUPAC Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine
SMILESCC1(C)OB(c2ccc(C3=CCC(N)CC3)cc2)OC1(C)C
InChIInChI=1S/C18H26BNO2/c1-17(2)18(3,4)22-19(21-17)15-9-5-13(6-10-15)14-7-11-16(20)12-8-14/h5-7,9-10,16H,8,11-12,20H2,1-4H3
InChIKeyKPDVIQJSAFEUAF-UHFFFAOYSA-N
XLogP2.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopenten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155629885
2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155629884
(1R)-4-phenylcyclohex-3-en-1-amine
CID 86306547
4-(3,4-dimethylphenyl)cyclohex-3-en-1-amine
CID 83261457
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
4-[2-(4-methylphenyl)pyrimidin-5-yl]cyclohex-3-en-1-amine
CID 154964689
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 86717372
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171970058
(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 147547852

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine?
The IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine (CID 140810928) is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine.
What is the SMILES notation for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine?
The canonical SMILES for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine is CC1(C)OB(c2ccc(C3=CCC(N)CC3)cc2)OC1(C)C.
What is the InChIKey of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine?
The InChIKey is KPDVIQJSAFEUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO2/c1-17(2)18(3,4)22-19(21-17)15-9-5-13(6-10-15)14-7-11-16(20)12-8-14/h5-7,9-10,16H,8,11-12,20H2,1-4H3.
What are the key properties of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine?
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine has a molecular weight of 299.22 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 140810928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).