CID 87425929

C8H20BNO — CID 87425929

IUPAC—
SMILESCOCCCN.[B]CCCC
InChIInChI=1S/C4H9B.C4H11NO/c1-2-3-4-5;1-6-4-2-3-5/h2-4H2,1H3;2-5H2,1H3
InChIKeyUQXXJXDDKFAVAI-UHFFFAOYSA-N
MW157.07 g/mol
LogP1.35
Rot. Bonds5

About CID 87425929

CID 87425929 (PubChem CID 87425929) has the molecular formula C8H20BNO and a molecular weight of 157.07 g/mol.

Molecular Properties

Compound NameCID 87425929
PubChem CID87425929
Molecular FormulaC8H20BNO
Molecular Weight157.07 g/mol
Exact Mass157.16
IUPAC Name—
SMILESCOCCCN.[B]CCCC
InChIInChI=1S/C4H9B.C4H11NO/c1-2-3-4-5;1-6-4-2-3-5/h2-4H2,1H3;2-5H2,1H3
InChIKeyUQXXJXDDKFAVAI-UHFFFAOYSA-N
XLogP1.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.07
LogP ≤ 51.35
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

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CID 174553670
1-methoxybutane;N-methylmethanamine
CID 144512984
3-[4-(2-butoxyethoxy)butoxy]propan-1-amine
CID 118457159
3-(15-dodecoxypentadecoxy)propan-1-amine
CID 87645067
3-(propoxymethoxy)propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of CID 87425929?
The IUPAC name of CID 87425929 (CID 87425929) is not available.
What is the SMILES notation for CID 87425929?
The canonical SMILES for CID 87425929 is COCCCN.[B]CCCC.
What is the InChIKey of CID 87425929?
The InChIKey is UQXXJXDDKFAVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9B.C4H11NO/c1-2-3-4-5;1-6-4-2-3-5/h2-4H2,1H3;2-5H2,1H3.
What are the key properties of CID 87425929?
CID 87425929 has a molecular weight of 157.07 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87425929 is sourced from PubChem (CID 87425929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).