(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine

C13H22BNO2 — CID 89033689

IUPAC(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BNO2/c1-7-11(9-8-10(2)15)14-16-12(3,4)13(5,6)17-14/h7-9H,1,15H2,2-6H3/b10-8+,11-9+
InChIKeyOYFYPCKUYVPMKD-GFULKKFKSA-N
MW235.14 g/mol
LogP2.59
Rot. Bonds3

About (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine

(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine (PubChem CID 89033689) has the molecular formula C13H22BNO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
PubChem CID89033689
Molecular FormulaC13H22BNO2
Molecular Weight235.14 g/mol
Exact Mass235.17
IUPAC Name(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BNO2/c1-7-11(9-8-10(2)15)14-16-12(3,4)13(5,6)17-14/h7-9H,1,15H2,2-6H3/b10-8+,11-9+
InChIKeyOYFYPCKUYVPMKD-GFULKKFKSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748
(4Z)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-3-amine
CID 177171141
2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134895348
(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine
CID 177175036
4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane
CID 145174321
(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal
CID 145384665
(Z)-1-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-ene-1,3-diamine
CID 144665195
(Z)-3-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 142517083
(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 88602147
(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten
CID 145384664
(4E)-7-methyl-3-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4,6-trien-4-ol
CID 153350614

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine (CID 89033689) is (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine is C=C/C(=C\C=C(/C)N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine?
The InChIKey is OYFYPCKUYVPMKD-GFULKKFKSA-N. The full InChI is InChI=1S/C13H22BNO2/c1-7-11(9-8-10(2)15)14-16-12(3,4)13(5,6)17-14/h7-9H,1,15H2,2-6H3/b10-8+,11-9+.
What are the key properties of (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine?
(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine has a molecular weight of 235.14 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 89033689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).