[2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane

C19H33BN2O — CID 158622874

IUPAC[2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane
SMILESCB(O)N1CCCCC1CCNC1Cc2ccccc2C1.CC
InChIInChI=1S/C17H27BN2O.C2H6/c1-18(21)20-11-5-4-8-17(20)9-10-19-16-12-14-6-2-3-7-15(14)13-16;1-2/h2-3,6-7,16-17,19,21H,4-5,8-13H2,1H3;1-2H3
InChIKeyHYFLBJCBYJLHJA-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.12
Rot. Bonds5

About [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane

[2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane (PubChem CID 158622874) has the molecular formula C19H33BN2O and a molecular weight of 316.30 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane
PubChem CID158622874
Molecular FormulaC19H33BN2O
Molecular Weight316.30 g/mol
Exact Mass316.27
IUPAC Name[2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane
SMILESCB(O)N1CCCCC1CCNC1Cc2ccccc2C1.CC
InChIInChI=1S/C17H27BN2O.C2H6/c1-18(21)20-11-5-4-8-17(20)9-10-19-16-12-14-6-2-3-7-15(14)13-16;1-2/h2-3,6-7,16-17,19,21H,4-5,8-13H2,1H3;1-2H3
InChIKeyHYFLBJCBYJLHJA-UHFFFAOYSA-N
XLogP3.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane?
The IUPAC name of [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane (CID 158622874) is [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane.
What is the SMILES notation for [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane?
The canonical SMILES for [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane is CB(O)N1CCCCC1CCNC1Cc2ccccc2C1.CC.
What is the InChIKey of [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane?
The InChIKey is HYFLBJCBYJLHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O.C2H6/c1-18(21)20-11-5-4-8-17(20)9-10-19-16-12-14-6-2-3-7-15(14)13-16;1-2/h2-3,6-7,16-17,19,21H,4-5,8-13H2,1H3;1-2H3.
What are the key properties of [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane?
[2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane has a molecular weight of 316.30 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]piperidin-1-yl]-methylborinic acid;ethane is sourced from PubChem (CID 158622874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).