CID 123427442

C12H18BN — CID 123427442

IUPAC—
SMILES[B]c1ccc(N(C)CC(C)(C)C)cc1
InChIInChI=1S/C12H18BN/c1-12(2,3)9-14(4)11-7-5-10(13)6-8-11/h5-8H,9H2,1-4H3
InChIKeyJMSKWEBGBAKTBU-UHFFFAOYSA-N
MW187.09 g/mol
LogP1.96
Rot. Bonds2

About CID 123427442

CID 123427442 (PubChem CID 123427442) has the molecular formula C12H18BN and a molecular weight of 187.09 g/mol.

Molecular Properties

Compound NameCID 123427442
PubChem CID123427442
Molecular FormulaC12H18BN
Molecular Weight187.09 g/mol
Exact Mass187.15
IUPAC Name—
SMILES[B]c1ccc(N(C)CC(C)(C)C)cc1
InChIInChI=1S/C12H18BN/c1-12(2,3)9-14(4)11-7-5-10(13)6-8-11/h5-8H,9H2,1-4H3
InChIKeyJMSKWEBGBAKTBU-UHFFFAOYSA-N
XLogP1.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.09
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 CID 123427442?
The IUPAC name of CID 123427442 (CID 123427442) is not available.
What is the SMILES notation for CID 123427442?
The canonical SMILES for CID 123427442 is [B]c1ccc(N(C)CC(C)(C)C)cc1.
What is the InChIKey of CID 123427442?
The InChIKey is JMSKWEBGBAKTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN/c1-12(2,3)9-14(4)11-7-5-10(13)6-8-11/h5-8H,9H2,1-4H3.
What are the key properties of CID 123427442?
CID 123427442 has a molecular weight of 187.09 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123427442 is sourced from PubChem (CID 123427442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).