CID 174927801

C13H25BN2O2 — CID 174927801

IUPAC—
SMILES[B]C(CCCC)(CCN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C13H25BN2O2/c1-3-4-5-13(14,12(17)18)6-7-16-10-8-15(2)9-11-16/h3-11H2,1-2H3,(H,17,18)
InChIKeyQSJOEOSZRAZMSJ-UHFFFAOYSA-N
MW252.17 g/mol
LogP1.23
Rot. Bonds7

About CID 174927801

CID 174927801 (PubChem CID 174927801) has the molecular formula C13H25BN2O2 and a molecular weight of 252.17 g/mol.

Molecular Properties

Compound NameCID 174927801
PubChem CID174927801
Molecular FormulaC13H25BN2O2
Molecular Weight252.17 g/mol
Exact Mass252.20
IUPAC Name—
SMILES[B]C(CCCC)(CCN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C13H25BN2O2/c1-3-4-5-13(14,12(17)18)6-7-16-10-8-15(2)9-11-16/h3-11H2,1-2H3,(H,17,18)
InChIKeyQSJOEOSZRAZMSJ-UHFFFAOYSA-N
XLogP1.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174927801?
The IUPAC name of CID 174927801 (CID 174927801) is not available.
What is the SMILES notation for CID 174927801?
The canonical SMILES for CID 174927801 is [B]C(CCCC)(CCN1CCN(C)CC1)C(=O)O.
What is the InChIKey of CID 174927801?
The InChIKey is QSJOEOSZRAZMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BN2O2/c1-3-4-5-13(14,12(17)18)6-7-16-10-8-15(2)9-11-16/h3-11H2,1-2H3,(H,17,18).
What are the key properties of CID 174927801?
CID 174927801 has a molecular weight of 252.17 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174927801 is sourced from PubChem (CID 174927801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).