N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide

C14H21BrN2O — CID 28375

IUPACN-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide
SMILESCCCCNCC(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C14H21BrN2O/c1-4-5-6-16-9-13(18)17-14-10(2)7-12(15)8-11(14)3/h7-8,16H,4-6,9H2,1-3H3,(H,17,18)
InChIKeySQEHTTLACAWHEB-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.39
Rot. Bonds6

About N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide

N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide (PubChem CID 28375) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide
PubChem CID28375
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide
SMILESCCCCNCC(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C14H21BrN2O/c1-4-5-6-16-9-13(18)17-14-10(2)7-12(15)8-11(14)3/h7-8,16H,4-6,9H2,1-3H3,(H,17,18)
InChIKeySQEHTTLACAWHEB-UHFFFAOYSA-N
XLogP3.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Cvt-2738
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide (CID 28375) is N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide is CCCCNCC(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide?
The InChIKey is SQEHTTLACAWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-4-5-6-16-9-13(18)17-14-10(2)7-12(15)8-11(14)3/h7-8,16H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide?
N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide has a molecular weight of 313.24 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide is sourced from PubChem (CID 28375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).