CID 163846393

C12H15BBrNO — CID 163846393

IUPAC—
SMILES[B]CCC(Br)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C12H15BBrNO/c1-9-2-4-10(5-3-9)8-15-12(16)11(14)6-7-13/h2-5,11H,6-8H2,1H3,(H,15,16)
InChIKeyQAMODYPOCRINLN-UHFFFAOYSA-N
MW279.97 g/mol
LogP2.35
Rot. Bonds5

About CID 163846393

CID 163846393 (PubChem CID 163846393) has the molecular formula C12H15BBrNO and a molecular weight of 279.97 g/mol.

Molecular Properties

Compound NameCID 163846393
PubChem CID163846393
Molecular FormulaC12H15BBrNO
Molecular Weight279.97 g/mol
Exact Mass279.04
IUPAC Name—
SMILES[B]CCC(Br)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C12H15BBrNO/c1-9-2-4-10(5-3-9)8-15-12(16)11(14)6-7-13/h2-5,11H,6-8H2,1H3,(H,15,16)
InChIKeyQAMODYPOCRINLN-UHFFFAOYSA-N
XLogP2.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.97
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
CID 118207534
2-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4221032
2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide
CID 162169123
2-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
CID 42962647
(2R)-2-(3-methylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 51925493
(2R)-2-(4-ethylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 99132972
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
N-[(4-methylphenyl)methyl]butanamide
CID 835678
(2R)-2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 6543594

Frequently Asked Questions

What is the IUPAC name of CID 163846393?
The IUPAC name of CID 163846393 (CID 163846393) is not available.
What is the SMILES notation for CID 163846393?
The canonical SMILES for CID 163846393 is [B]CCC(Br)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of CID 163846393?
The InChIKey is QAMODYPOCRINLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BBrNO/c1-9-2-4-10(5-3-9)8-15-12(16)11(14)6-7-13/h2-5,11H,6-8H2,1H3,(H,15,16).
What are the key properties of CID 163846393?
CID 163846393 has a molecular weight of 279.97 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163846393 is sourced from PubChem (CID 163846393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).