CID 168924175

C14H18BNO2 — CID 168924175

IUPAC—
SMILES[B]CNC(CCC)C(O)c1ccc2ccoc2c1
InChIInChI=1S/C14H18BNO2/c1-2-3-12(16-9-15)14(17)11-5-4-10-6-7-18-13(10)8-11/h4-8,12,14,16-17H,2-3,9H2,1H3
InChIKeyQBPPCRBEFRKQSE-UHFFFAOYSA-N
MW243.12 g/mol
LogP2.35
Rot. Bonds6

About CID 168924175

CID 168924175 (PubChem CID 168924175) has the molecular formula C14H18BNO2 and a molecular weight of 243.12 g/mol.

Molecular Properties

Compound NameCID 168924175
PubChem CID168924175
Molecular FormulaC14H18BNO2
Molecular Weight243.12 g/mol
Exact Mass243.14
IUPAC Name—
SMILES[B]CNC(CCC)C(O)c1ccc2ccoc2c1
InChIInChI=1S/C14H18BNO2/c1-2-3-12(16-9-15)14(17)11-5-4-10-6-7-18-13(10)8-11/h4-8,12,14,16-17H,2-3,9H2,1H3
InChIKeyQBPPCRBEFRKQSE-UHFFFAOYSA-N
XLogP2.35
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 168924175 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol
CID 163780853
1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol
CID 175898313
CID 168924235
CID 168924235
1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol
CID 166892374
diethyl 2-(1-benzofuran-6-yl)propanedioate
CID 166892758
3-(1-benzofuran-5-yl)-2-(ethylamino)hexan-1-ol
CID 166892606
3-(1-benzofuran-5-yl)-N-ethylhexan-2-amine
CID 166892612
3-(1-benzofuran-6-yl)-4-fluoro-N-methylbutan-2-amine
CID 166892557
2-(1-benzofuran-6-yl)-3-methylbutanenitrile
CID 54066355
1-(1-benzofuran-6-yl)-2-(ethylamino)butan-1-one
CID 166892629
3-(1-benzofuran-6-yl)-2-(ethylamino)butane-1,3-diol
CID 166892615
1-(1-benzofuran-5-yl)butylurea
CID 19934315

Frequently Asked Questions

What is the IUPAC name of CID 168924175?
The IUPAC name of CID 168924175 (CID 168924175) is not available.
What is the SMILES notation for CID 168924175?
The canonical SMILES for CID 168924175 is [B]CNC(CCC)C(O)c1ccc2ccoc2c1.
What is the InChIKey of CID 168924175?
The InChIKey is QBPPCRBEFRKQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2/c1-2-3-12(16-9-15)14(17)11-5-4-10-6-7-18-13(10)8-11/h4-8,12,14,16-17H,2-3,9H2,1H3.
What are the key properties of CID 168924175?
CID 168924175 has a molecular weight of 243.12 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168924175 is sourced from PubChem (CID 168924175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).