N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride

C12H23BClNO2 — CID 146155084

IUPACN-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride
SMILESC=CCNCC(=C)B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C12H22BNO2.ClH/c1-7-8-14-9-10(2)13-15-11(3,4)12(5,6)16-13;/h7,14H,1-2,8-9H2,3-6H3;1H
InChIKeyNWRGCISPWRENEP-UHFFFAOYSA-N
MW259.59 g/mol
LogP2.37
Rot. Bonds5

About N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride

N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride (PubChem CID 146155084) has the molecular formula C12H23BClNO2 and a molecular weight of 259.59 g/mol. Its IUPAC name is N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride
PubChem CID146155084
Molecular FormulaC12H23BClNO2
Molecular Weight259.59 g/mol
Exact Mass259.15
IUPAC NameN-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride
SMILESC=CCNCC(=C)B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C12H22BNO2.ClH/c1-7-8-14-9-10(2)13-15-11(3,4)12(5,6)16-13;/h7,14H,1-2,8-9H2,3-6H3;1H
InChIKeyNWRGCISPWRENEP-UHFFFAOYSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.59
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride (CID 146155084) is N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride is C=CCNCC(=C)B1OC(C)(C)C(C)(C)O1.Cl.
What is the InChIKey of N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride?
The InChIKey is NWRGCISPWRENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO2.ClH/c1-7-8-14-9-10(2)13-15-11(3,4)12(5,6)16-13;/h7,14H,1-2,8-9H2,3-6H3;1H.
What are the key properties of N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride?
N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride has a molecular weight of 259.59 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 146155084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).