N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride

C13H27BBrClN2O2 — CID 175835314

IUPACN-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride
SMILESCC1(C)OB(C2CCNC(NCCBr)C2)OC1(C)C.Cl
InChIInChI=1S/C13H26BBrN2O2.ClH/c1-12(2)13(3,4)19-14(18-12)10-5-7-16-11(9-10)17-8-6-15;/h10-11,16-17H,5-9H2,1-4H3;1H
InChIKeyPFMFNKOXOLNNTJ-UHFFFAOYSA-N
MW369.54 g/mol
LogP2.56
Rot. Bonds4

About N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride

N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride (PubChem CID 175835314) has the molecular formula C13H27BBrClN2O2 and a molecular weight of 369.54 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride
PubChem CID175835314
Molecular FormulaC13H27BBrClN2O2
Molecular Weight369.54 g/mol
Exact Mass368.10
IUPAC NameN-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride
SMILESCC1(C)OB(C2CCNC(NCCBr)C2)OC1(C)C.Cl
InChIInChI=1S/C13H26BBrN2O2.ClH/c1-12(2)13(3,4)19-14(18-12)10-5-7-16-11(9-10)17-8-6-15;/h10-11,16-17H,5-9H2,1-4H3;1H
InChIKeyPFMFNKOXOLNNTJ-UHFFFAOYSA-N
XLogP2.56
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride
CID 175835271
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine;hydrochloride
CID 53216775
(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine
CID 99774006
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 115035375
4-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]piperidine;hydrochloride
CID 155859006
methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
CID 140646781
4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane
CID 135392987
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
CID 169150951
4,4,5,5-tetramethyl-2-[(1S,2R)-2-methylcyclopentyl]-1,3,2-dioxaborolane
CID 101198944
2-(3,4-dimethylcyclohex-3-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102261791
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolidine
CID 168837814
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phosphane
CID 142863391

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride?
The IUPAC name of N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride (CID 175835314) is N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride.
What is the SMILES notation for N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride?
The canonical SMILES for N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride is CC1(C)OB(C2CCNC(NCCBr)C2)OC1(C)C.Cl.
What is the InChIKey of N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride?
The InChIKey is PFMFNKOXOLNNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BBrN2O2.ClH/c1-12(2)13(3,4)19-14(18-12)10-5-7-16-11(9-10)17-8-6-15;/h10-11,16-17H,5-9H2,1-4H3;1H.
What are the key properties of N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride?
N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride has a molecular weight of 369.54 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-2-amine;hydrochloride is sourced from PubChem (CID 175835314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).