CID 167553743

C8H17B9NO2 — CID 167553743

IUPAC—
SMILESCCN(C)CCC(C)C(=O)O.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C8H17NO2.B9/c1-4-9(3)6-5-7(2)8(10)11;1-6-9(7(2)3)8(4)5/h7H,4-6H2,1-3H3,(H,10,11);
InChIKeyIOQNKZGNMLHHGD-UHFFFAOYSA-N
MW256.54 g/mol
LogP-2.38
Rot. Bonds8

About CID 167553743

CID 167553743 (PubChem CID 167553743) has the molecular formula C8H17B9NO2 and a molecular weight of 256.54 g/mol.

Molecular Properties

Compound NameCID 167553743
PubChem CID167553743
Molecular FormulaC8H17B9NO2
Molecular Weight256.54 g/mol
Exact Mass258.21
IUPAC Name—
SMILESCCN(C)CCC(C)C(=O)O.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C8H17NO2.B9/c1-4-9(3)6-5-7(2)8(10)11;1-6-9(7(2)3)8(4)5/h7H,4-6H2,1-3H3,(H,10,11);
InChIKeyIOQNKZGNMLHHGD-UHFFFAOYSA-N
XLogP-2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.54
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-[methyl(propyl)amino]-2-(propan-2-ylamino)butanoic acid
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CID 174605031
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
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iron;2-methylbutanoic acid
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ethane;2-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 167553743?
The IUPAC name of CID 167553743 (CID 167553743) is not available.
What is the SMILES notation for CID 167553743?
The canonical SMILES for CID 167553743 is CCN(C)CCC(C)C(=O)O.[B][B]B(B([B])[B])B([B])[B].
What is the InChIKey of CID 167553743?
The InChIKey is IOQNKZGNMLHHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.B9/c1-4-9(3)6-5-7(2)8(10)11;1-6-9(7(2)3)8(4)5/h7H,4-6H2,1-3H3,(H,10,11);.
What are the key properties of CID 167553743?
CID 167553743 has a molecular weight of 256.54 g/mol, XLogP of -2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167553743 is sourced from PubChem (CID 167553743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).