CID 168924235

C13H15B2NO — CID 168924235

IUPAC—
SMILES[B]CNC([B])C(C)(C)c1ccc2ccoc2c1
InChIInChI=1S/C13H15B2NO/c1-13(2,12(15)16-8-14)10-4-3-9-5-6-17-11(9)7-10/h3-7,12,16H,8H2,1-2H3
InChIKeyGSYKYCQHHNVXQE-UHFFFAOYSA-N
MW222.89 g/mol
LogP1.92
Rot. Bonds4

About CID 168924235

CID 168924235 (PubChem CID 168924235) has the molecular formula C13H15B2NO and a molecular weight of 222.89 g/mol.

Molecular Properties

Compound NameCID 168924235
PubChem CID168924235
Molecular FormulaC13H15B2NO
Molecular Weight222.89 g/mol
Exact Mass223.13
IUPAC Name—
SMILES[B]CNC([B])C(C)(C)c1ccc2ccoc2c1
InChIInChI=1S/C13H15B2NO/c1-13(2,12(15)16-8-14)10-4-3-9-5-6-17-11(9)7-10/h3-7,12,16H,8H2,1-2H3
InChIKeyGSYKYCQHHNVXQE-UHFFFAOYSA-N
XLogP1.92
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.89
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzofuran-6-yl)-3-methyl-2-(methylamino)butan-1-ol
CID 168924273
3-(1-benzofuran-6-yl)-2-(ethylamino)butane-1,3-diol
CID 166892615
CID 168924175
CID 168924175
3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
CID 166892359
2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
CID 166892349
1-(1-benzofuran-6-yl)-2-(ethylamino)butan-1-one
CID 166892629
6-tert-butylsulfanyl-1-benzofuran
CID 90702681
3-(1-benzofuran-6-yl)-2-(ethylamino)but-3-en-1-ol
CID 166892632
3-(1-benzofuran-6-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 168924123
(NE)-N-[1-(1-benzofuran-6-yl)ethylidene]hydroxylamine
CID 87119506
1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
CID 166892590
3-(1-benzofuran-5-yl)-N-ethyl-3-methylhexan-2-amine
CID 166892377

Frequently Asked Questions

What is the IUPAC name of CID 168924235?
The IUPAC name of CID 168924235 (CID 168924235) is not available.
What is the SMILES notation for CID 168924235?
The canonical SMILES for CID 168924235 is [B]CNC([B])C(C)(C)c1ccc2ccoc2c1.
What is the InChIKey of CID 168924235?
The InChIKey is GSYKYCQHHNVXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15B2NO/c1-13(2,12(15)16-8-14)10-4-3-9-5-6-17-11(9)7-10/h3-7,12,16H,8H2,1-2H3.
What are the key properties of CID 168924235?
CID 168924235 has a molecular weight of 222.89 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168924235 is sourced from PubChem (CID 168924235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).