CID 123287066

C9H13BNO2 — CID 123287066

IUPAC—
SMILESCNCCOc1ccc([B]O)cc1
InChIInChI=1S/C9H13BNO2/c1-11-6-7-13-9-4-2-8(10-12)3-5-9/h2-5,11-12H,6-7H2,1H3
InChIKeyQYXQIQAZERZSHR-UHFFFAOYSA-N
MW178.02 g/mol
LogP-0.48
Rot. Bonds5

About CID 123287066

CID 123287066 (PubChem CID 123287066) has the molecular formula C9H13BNO2 and a molecular weight of 178.02 g/mol.

Molecular Properties

Compound NameCID 123287066
PubChem CID123287066
Molecular FormulaC9H13BNO2
Molecular Weight178.02 g/mol
Exact Mass178.10
IUPAC Name—
SMILESCNCCOc1ccc([B]O)cc1
InChIInChI=1S/C9H13BNO2/c1-11-6-7-13-9-4-2-8(10-12)3-5-9/h2-5,11-12H,6-7H2,1H3
InChIKeyQYXQIQAZERZSHR-UHFFFAOYSA-N
XLogP-0.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
N-methyl-3-phenoxypropan-1-amine
CID 22067856
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
N-methyl-2-[4-(trifluoromethoxy)phenoxy]ethanamine
CID 18972791
N-hydroxy-4-[2-(methylamino)ethoxy]benzamide
CID 87613285
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[2-(methylamino)ethoxy]phenol
CID 83619980
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
N-methyl-2-[3-methyl-5-[2-(methylamino)ethoxy]phenoxy]ethanamine
CID 123710934
3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal
CID 140994421
2-[(6-bromo-3-pyridinyl)oxy]-N-methylethanamine
CID 162753112
N-methyl-2-(4-propylsulfonylphenoxy)ethanamine
CID 55065350

Frequently Asked Questions

What is the IUPAC name of CID 123287066?
The IUPAC name of CID 123287066 (CID 123287066) is not available.
What is the SMILES notation for CID 123287066?
The canonical SMILES for CID 123287066 is CNCCOc1ccc([B]O)cc1.
What is the InChIKey of CID 123287066?
The InChIKey is QYXQIQAZERZSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BNO2/c1-11-6-7-13-9-4-2-8(10-12)3-5-9/h2-5,11-12H,6-7H2,1H3.
What are the key properties of CID 123287066?
CID 123287066 has a molecular weight of 178.02 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123287066 is sourced from PubChem (CID 123287066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).