butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine

C21H34BNO2 — CID 145349047

IUPACbutane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine
SMILESC=C(/C=C\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.CCCC
InChIInChI=1S/C17H24BNO2.C4H10/c1-12(9-10-19)15-8-7-14(11-13(15)2)18-20-16(3,4)17(5,6)21-18;1-3-4-2/h7-11H,1,19H2,2-6H3;3-4H2,1-2H3/b10-9-;
InChIKeyQGWKYAQDXCQRQB-KVVVOXFISA-N
MW343.32 g/mol
LogP4.59
Rot. Bonds4

About butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine

butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine (PubChem CID 145349047) has the molecular formula C21H34BNO2 and a molecular weight of 343.32 g/mol. Its IUPAC name is butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Namebutane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine
PubChem CID145349047
Molecular FormulaC21H34BNO2
Molecular Weight343.32 g/mol
Exact Mass343.27
IUPAC Namebutane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine
SMILESC=C(/C=C\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.CCCC
InChIInChI=1S/C17H24BNO2.C4H10/c1-12(9-10-19)15-8-7-14(11-13(15)2)18-20-16(3,4)17(5,6)21-18;1-3-4-2/h7-11H,1,19H2,2-6H3;3-4H2,1-2H3/b10-9-;
InChIKeyQGWKYAQDXCQRQB-KVVVOXFISA-N
XLogP4.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine?
The IUPAC name of butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine (CID 145349047) is butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine.
What is the SMILES notation for butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine?
The canonical SMILES for butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine is C=C(/C=C\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.CCCC.
What is the InChIKey of butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine?
The InChIKey is QGWKYAQDXCQRQB-KVVVOXFISA-N. The full InChI is InChI=1S/C17H24BNO2.C4H10/c1-12(9-10-19)15-8-7-14(11-13(15)2)18-20-16(3,4)17(5,6)21-18;1-3-4-2/h7-11H,1,19H2,2-6H3;3-4H2,1-2H3/b10-9-;.
What are the key properties of butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine?
butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine has a molecular weight of 343.32 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine is sourced from PubChem (CID 145349047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).