(1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine

C12H22BNO2 — CID 147652041

IUPAC(1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine
SMILESC/C=C/C(=C\NC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H22BNO2/c1-7-8-10(9-14-6)13-15-11(2,3)12(4,5)16-13/h7-9,14H,1-6H3/b8-7+,10-9+
InChIKeyGJRPRSARDFXNSF-XBLVEGMJSA-N
MW223.12 g/mol
LogP2.30
Rot. Bonds3

About (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine

(1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine (PubChem CID 147652041) has the molecular formula C12H22BNO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine
PubChem CID147652041
Molecular FormulaC12H22BNO2
Molecular Weight223.12 g/mol
Exact Mass223.17
IUPAC Name(1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine
SMILESC/C=C/C(=C\NC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H22BNO2/c1-7-8-10(9-14-6)13-15-11(2,3)12(4,5)16-13/h7-9,14H,1-6H3/b8-7+,10-9+
InChIKeyGJRPRSARDFXNSF-XBLVEGMJSA-N
XLogP2.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 52.30
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

(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal
CID 145384665
(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten
CID 145384664
4,4,5,5-tetramethyl-2-penta-1,3-dien-2-yl-1,3,2-dioxaborolane
CID 123806894
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
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365
(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 88602147
N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide
CID 129317517
(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
CID 89033689
2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123982992
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine
CID 153334289
3-methylimino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 146797377
N-[(Z)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propylideneamino]methanamine
CID 142517046

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine (CID 147652041) is (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine is C/C=C/C(=C\NC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine?
The InChIKey is GJRPRSARDFXNSF-XBLVEGMJSA-N. The full InChI is InChI=1S/C12H22BNO2/c1-7-8-10(9-14-6)13-15-11(2,3)12(4,5)16-13/h7-9,14H,1-6H3/b8-7+,10-9+.
What are the key properties of (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine?
(1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine has a molecular weight of 223.12 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine is sourced from PubChem (CID 147652041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).