CID 89426225

C5H12BNO — CID 89426225

IUPAC—
SMILES[B]CNCCOCC
InChIInChI=1S/C5H12BNO/c1-2-8-4-3-7-5-6/h7H,2-5H2,1H3
InChIKeyOGZYARAHNDGHIR-UHFFFAOYSA-N
MW112.97 g/mol
LogP-0.26
Rot. Bonds5

About CID 89426225

CID 89426225 (PubChem CID 89426225) has the molecular formula C5H12BNO and a molecular weight of 112.97 g/mol.

Molecular Properties

Compound NameCID 89426225
PubChem CID89426225
Molecular FormulaC5H12BNO
Molecular Weight112.97 g/mol
Exact Mass113.10
IUPAC Name—
SMILES[B]CNCCOCC
InChIInChI=1S/C5H12BNO/c1-2-8-4-3-7-5-6/h7H,2-5H2,1H3
InChIKeyOGZYARAHNDGHIR-UHFFFAOYSA-N
XLogP-0.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.97
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-ethoxy-N-ethylethanamine;hydrochloride
CID 86621180
2-ethoxy-N-(iodomethyl)ethanamine
CID 118400256
N-(2-ethoxyethyl)propan-1-amine;methane
CID 157152444
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
N-[2-(2-ethoxyethoxy)ethyl]-2-methoxyethanamine
CID 62566507
N-(2-ethoxyethyl)-2-methylpropan-1-amine
CID 43387935
4-ethoxy-N-[2-(2-ethoxyethoxy)ethyl]butan-1-amine
CID 62565012
2-ethoxy-N-[(4-ethylphenyl)methyl]ethanamine
CID 43590757
2-ethoxy-N-(2-octoxyethyl)ethanamine
CID 62597622
4-bromo-N-(2-ethoxyethyl)butan-1-amine
CID 106844762
(Z)-N-(2-ethoxyethyl)but-2-en-1-amine
CID 143071709
1-(2-ethoxyethylamino)propan-2-ol
CID 43393547

Frequently Asked Questions

What is the IUPAC name of CID 89426225?
The IUPAC name of CID 89426225 (CID 89426225) is not available.
What is the SMILES notation for CID 89426225?
The canonical SMILES for CID 89426225 is [B]CNCCOCC.
What is the InChIKey of CID 89426225?
The InChIKey is OGZYARAHNDGHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO/c1-2-8-4-3-7-5-6/h7H,2-5H2,1H3.
What are the key properties of CID 89426225?
CID 89426225 has a molecular weight of 112.97 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89426225 is sourced from PubChem (CID 89426225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).