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

C13H27BBrClN2O2 — CID 175835271

IUPACN-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride
SMILESCC1(C)OB(C2CCN(NCCBr)CC2)OC1(C)C.Cl
InChIInChI=1S/C13H26BBrN2O2.ClH/c1-12(2)13(3,4)19-14(18-12)11-5-9-17(10-6-11)16-8-7-15;/h11,16H,5-10H2,1-4H3;1H
InChIKeyJEMSAIOAODVOQD-UHFFFAOYSA-N
MW369.54 g/mol
LogP2.87
Rot. Bonds4

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

N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride (PubChem CID 175835271) 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-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride
PubChem CID175835271
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-1-amine;hydrochloride
SMILESCC1(C)OB(C2CCN(NCCBr)CC2)OC1(C)C.Cl
InChIInChI=1S/C13H26BBrN2O2.ClH/c1-12(2)13(3,4)19-14(18-12)11-5-9-17(10-6-11)16-8-7-15;/h11,16H,5-10H2,1-4H3;1H
InChIKeyJEMSAIOAODVOQD-UHFFFAOYSA-N
XLogP2.87
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-2-amine;hydrochloride
CID 175835314
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine;hydrochloride
CID 53216775
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethyl]carbamate
CID 142330523
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 115035375
N-[2-(dimethylamino)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxamide
CID 139021398
2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;difluoromethylbenzene
CID 157033634
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone
CID 91667918
4,4,5,5-tetramethyl-2-[(1S,2R)-2-methylcyclopentyl]-1,3,2-dioxaborolane
CID 101198944
2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 139021312
N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide
CID 154879111
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

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-1-amine;hydrochloride?
The IUPAC name of N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride (CID 175835271) is N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride.
What is the SMILES notation for N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride?
The canonical SMILES for N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride is CC1(C)OB(C2CCN(NCCBr)CC2)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-1-amine;hydrochloride?
The InChIKey is JEMSAIOAODVOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BBrN2O2.ClH/c1-12(2)13(3,4)19-14(18-12)11-5-9-17(10-6-11)16-8-7-15;/h11,16H,5-10H2,1-4H3;1H.
What are the key properties of N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride?
N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-amine;hydrochloride has a molecular weight of 369.54 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 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-1-amine;hydrochloride is sourced from PubChem (CID 175835271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).