[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid

C20H27BN2O — CID 58724351

IUPAC[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid
SMILESCB(O)N1C(CCN)CC(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C20H27BN2O/c1-21(24)23-19(12-13-22)14-18(16-8-4-2-5-9-16)15-20(23)17-10-6-3-7-11-17/h2-11,18-20,24H,12-15,22H2,1H3
InChIKeyJTUDIEXLNGFGAX-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.43
Rot. Bonds5

About [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid

[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid (PubChem CID 58724351) has the molecular formula C20H27BN2O and a molecular weight of 322.26 g/mol. Its IUPAC name is [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid
PubChem CID58724351
Molecular FormulaC20H27BN2O
Molecular Weight322.26 g/mol
Exact Mass322.22
IUPAC Name[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid
SMILESCB(O)N1C(CCN)CC(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C20H27BN2O/c1-21(24)23-19(12-13-22)14-18(16-8-4-2-5-9-16)15-20(23)17-10-6-3-7-11-17/h2-11,18-20,24H,12-15,22H2,1H3
InChIKeyJTUDIEXLNGFGAX-UHFFFAOYSA-N
XLogP3.43
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fendiline
CID 3336
Fendiline Hydrochloride
CID 5702162
Benzhydrylpiperazine
CID 70048
2-Diphenylmethylpiperidine
CID 160506
1-(1,2-Diphenylethyl)piperazine
CID 12263801
N-benzyl-N-isobutylpiperidin-4-amine
CID 44411431
1-(1-Phenyl-2-o-tolylethyl)piperazine
CID 44414708
1-(2-(2-Ethylphenyl)-1-phenylethyl)piperazine
CID 44414709
1-(1,3-Diphenylpropyl)piperazine
CID 44414840
Fendiline, (S)-
CID 6604342
N-Ethyl-alpha-phenylbenzeneethanamine
CID 110821
N-(3-fluorobenzyl)-1-(2-phenylethyl)-4-piperidinamine
CID 782100

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid?
The IUPAC name of [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid (CID 58724351) is [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid?
The canonical SMILES for [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid is CB(O)N1C(CCN)CC(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid?
The InChIKey is JTUDIEXLNGFGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O/c1-21(24)23-19(12-13-22)14-18(16-8-4-2-5-9-16)15-20(23)17-10-6-3-7-11-17/h2-11,18-20,24H,12-15,22H2,1H3.
What are the key properties of [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid?
[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid has a molecular weight of 322.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58724351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).