CID 90851431

C15H21BN2O — CID 90851431

IUPAC—
SMILES[B]c1c(C)cc(C(=O)N2CCCC2C(C)C)cc1N
InChIInChI=1S/C15H21BN2O/c1-9(2)13-5-4-6-18(13)15(19)11-7-10(3)14(16)12(17)8-11/h7-9,13H,4-6,17H2,1-3H3
InChIKeyQWSAAWVCLXIEQQ-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.63
Rot. Bonds2

About CID 90851431

CID 90851431 (PubChem CID 90851431) has the molecular formula C15H21BN2O and a molecular weight of 256.16 g/mol.

Molecular Properties

Compound NameCID 90851431
PubChem CID90851431
Molecular FormulaC15H21BN2O
Molecular Weight256.16 g/mol
Exact Mass256.17
IUPAC Name—
SMILES[B]c1c(C)cc(C(=O)N2CCCC2C(C)C)cc1N
InChIInChI=1S/C15H21BN2O/c1-9(2)13-5-4-6-18(13)15(19)11-7-10(3)14(16)12(17)8-11/h7-9,13H,4-6,17H2,1-3H3
InChIKeyQWSAAWVCLXIEQQ-UHFFFAOYSA-N
XLogP1.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90851431?
The IUPAC name of CID 90851431 (CID 90851431) is not available.
What is the SMILES notation for CID 90851431?
The canonical SMILES for CID 90851431 is [B]c1c(C)cc(C(=O)N2CCCC2C(C)C)cc1N.
What is the InChIKey of CID 90851431?
The InChIKey is QWSAAWVCLXIEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O/c1-9(2)13-5-4-6-18(13)15(19)11-7-10(3)14(16)12(17)8-11/h7-9,13H,4-6,17H2,1-3H3.
What are the key properties of CID 90851431?
CID 90851431 has a molecular weight of 256.16 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90851431 is sourced from PubChem (CID 90851431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).