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

C20H31BN2O3 — CID 166473947

IUPAC(Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine
SMILESCOCC/N=C(C)/C(=C(/C)N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H31BN2O3/c1-14(22)18(15(2)23-12-13-24-7)16-8-10-17(11-9-16)21-25-19(3,4)20(5,6)26-21/h8-11H,12-13,22H2,1-7H3/b18-14+,23-15+
InChIKeyXFUKGISQVCYNBZ-RSNHCBFKSA-N
MW358.29 g/mol
LogP2.78
Rot. Bonds6

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

(Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine (PubChem CID 166473947) has the molecular formula C20H31BN2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine.

Molecular Properties

Compound Name(Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine
PubChem CID166473947
Molecular FormulaC20H31BN2O3
Molecular Weight358.29 g/mol
Exact Mass358.24
IUPAC Name(Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine
SMILESCOCC/N=C(C)/C(=C(/C)N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H31BN2O3/c1-14(22)18(15(2)23-12-13-24-7)16-8-10-17(11-9-16)21-25-19(3,4)20(5,6)26-21/h8-11H,12-13,22H2,1-7H3/b18-14+,23-15+
InChIKeyXFUKGISQVCYNBZ-RSNHCBFKSA-N
XLogP2.78
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyethylimino)but-1-en-1-amine
CID 166474493
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
3-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-methoxyethylimino)but-2-en-2-amine
CID 174034413
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
CID 75486799
dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 123357052
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
ethane;2-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]ethanamine
CID 145410141
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine?
The IUPAC name of (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine (CID 166473947) is (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine.
What is the SMILES notation for (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine?
The canonical SMILES for (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine is COCC/N=C(C)/C(=C(/C)N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine?
The InChIKey is XFUKGISQVCYNBZ-RSNHCBFKSA-N. The full InChI is InChI=1S/C20H31BN2O3/c1-14(22)18(15(2)23-12-13-24-7)16-8-10-17(11-9-16)21-25-19(3,4)20(5,6)26-21/h8-11H,12-13,22H2,1-7H3/b18-14+,23-15+.
What are the key properties of (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine?
(Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine has a molecular weight of 358.29 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methoxyethylimino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-2-en-2-amine is sourced from PubChem (CID 166473947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).