CID 53230682

C17H19BN — CID 53230682

IUPAC—
SMILES[2H][C@@H]1[C@H](c2ccccc2)N1C(C)(C)c1ccccc1.[B]
InChIInChI=1S/C17H19N.B/c1-17(2,15-11-7-4-8-12-15)18-13-16(18)14-9-5-3-6-10-14;/h3-12,16H,13H2,1-2H3;/t16-,18?;/m1./s1/i13D;/t13-,16-,18?;
InChIKeyIHRXXVVMGBZRTA-LUELBHOPSA-N
MW249.16 g/mol
LogP3.60
Rot. Bonds3

About CID 53230682

CID 53230682 (PubChem CID 53230682) has the molecular formula C17H19BN and a molecular weight of 249.16 g/mol.

Molecular Properties

Compound NameCID 53230682
PubChem CID53230682
Molecular FormulaC17H19BN
Molecular Weight249.16 g/mol
Exact Mass249.17
IUPAC Name—
SMILES[2H][C@@H]1[C@H](c2ccccc2)N1C(C)(C)c1ccccc1.[B]
InChIInChI=1S/C17H19N.B/c1-17(2,15-11-7-4-8-12-15)18-13-16(18)14-9-5-3-6-10-14;/h3-12,16H,13H2,1-2H3;/t16-,18?;/m1./s1/i13D;/t13-,16-,18?;
InChIKeyIHRXXVVMGBZRTA-LUELBHOPSA-N
XLogP3.60
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 53230682?
The IUPAC name of CID 53230682 (CID 53230682) is not available.
What is the SMILES notation for CID 53230682?
The canonical SMILES for CID 53230682 is [2H][C@@H]1[C@H](c2ccccc2)N1C(C)(C)c1ccccc1.[B].
What is the InChIKey of CID 53230682?
The InChIKey is IHRXXVVMGBZRTA-LUELBHOPSA-N. The full InChI is InChI=1S/C17H19N.B/c1-17(2,15-11-7-4-8-12-15)18-13-16(18)14-9-5-3-6-10-14;/h3-12,16H,13H2,1-2H3;/t16-,18?;/m1./s1/i13D;/t13-,16-,18?;.
What are the key properties of CID 53230682?
CID 53230682 has a molecular weight of 249.16 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53230682 is sourced from PubChem (CID 53230682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).