CID 89172400

C6H12BNO2 — CID 89172400

IUPAC—
SMILES[B]C(CNC(C)C)C(=O)O
InChIInChI=1S/C6H12BNO2/c1-4(2)8-3-5(7)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyHFQBFCMLDFJYPG-UHFFFAOYSA-N
MW140.98 g/mol
LogP0.03
Rot. Bonds4

About CID 89172400

CID 89172400 (PubChem CID 89172400) has the molecular formula C6H12BNO2 and a molecular weight of 140.98 g/mol.

Molecular Properties

Compound NameCID 89172400
PubChem CID89172400
Molecular FormulaC6H12BNO2
Molecular Weight140.98 g/mol
Exact Mass141.10
IUPAC Name—
SMILES[B]C(CNC(C)C)C(=O)O
InChIInChI=1S/C6H12BNO2/c1-4(2)8-3-5(7)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyHFQBFCMLDFJYPG-UHFFFAOYSA-N
XLogP0.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.98
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
2-[(propan-2-ylamino)methyl]propane-1,3-diol
CID 162784969
2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid
CID 153461625
CID 54145284
CID 54145284
methyl 2-hydroxy-3-(propan-2-ylamino)propanoate
CID 103491574
(2R)-2-amino-3-(propan-2-ylamino)propan-1-ol
CID 58660094
1-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 21493190
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
(2R)-3,3-dimethyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 103927229
2-methyl-3-(propan-2-ylamino)propan-1-ol
CID 20806708
2-(fluoromethyl)-3-(propan-2-ylamino)propanoyl chloride;hydrochloride
CID 138673191
3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid
CID 155236184

Frequently Asked Questions

What is the IUPAC name of CID 89172400?
The IUPAC name of CID 89172400 (CID 89172400) is not available.
What is the SMILES notation for CID 89172400?
The canonical SMILES for CID 89172400 is [B]C(CNC(C)C)C(=O)O.
What is the InChIKey of CID 89172400?
The InChIKey is HFQBFCMLDFJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BNO2/c1-4(2)8-3-5(7)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10).
What are the key properties of CID 89172400?
CID 89172400 has a molecular weight of 140.98 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89172400 is sourced from PubChem (CID 89172400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).