CID 174998320

C20H28BN — CID 174998320

IUPAC—
SMILESCC(C)c1cncc(C(C)C)c1.[B]C(CC)c1ccccc1
InChIInChI=1S/C11H17N.C9H11B/c1-8(2)10-5-11(9(3)4)7-12-6-10;1-2-9(10)8-6-4-3-5-7-8/h5-9H,1-4H3;3-7,9H,2H2,1H3
InChIKeyOIOHMYGRCYLBGB-UHFFFAOYSA-N
MW293.26 g/mol
LogP5.63
Rot. Bonds4

About CID 174998320

CID 174998320 (PubChem CID 174998320) has the molecular formula C20H28BN and a molecular weight of 293.26 g/mol.

Molecular Properties

Compound NameCID 174998320
PubChem CID174998320
Molecular FormulaC20H28BN
Molecular Weight293.26 g/mol
Exact Mass293.23
IUPAC Name—
SMILESCC(C)c1cncc(C(C)C)c1.[B]C(CC)c1ccccc1
InChIInChI=1S/C11H17N.C9H11B/c1-8(2)10-5-11(9(3)4)7-12-6-10;1-2-9(10)8-6-4-3-5-7-8/h5-9H,1-4H3;3-7,9H,2H2,1H3
InChIKeyOIOHMYGRCYLBGB-UHFFFAOYSA-N
XLogP5.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.26
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cumene;2-methylpropane;propane
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benzene;cumene
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cumene
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propan-2-ylcyclodecapentaene
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cumene;hydrogen peroxide
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cumene;zinc
CID 159490121
cumene;2-methylpropane
CID 90828344
cumene;ethane
CID 54306132
(2R,3S)-3-amino-1-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-4-phenylbutan-2-ol
CID 68672433
1-(3-phenylpentan-3-yl)-3,5-di(propan-2-yl)benzene
CID 56612113

Frequently Asked Questions

What is the IUPAC name of CID 174998320?
The IUPAC name of CID 174998320 (CID 174998320) is not available.
What is the SMILES notation for CID 174998320?
The canonical SMILES for CID 174998320 is CC(C)c1cncc(C(C)C)c1.[B]C(CC)c1ccccc1.
What is the InChIKey of CID 174998320?
The InChIKey is OIOHMYGRCYLBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C9H11B/c1-8(2)10-5-11(9(3)4)7-12-6-10;1-2-9(10)8-6-4-3-5-7-8/h5-9H,1-4H3;3-7,9H,2H2,1H3.
What are the key properties of CID 174998320?
CID 174998320 has a molecular weight of 293.26 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174998320 is sourced from PubChem (CID 174998320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).