N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide

C16H24BrNO — CID 43321101

IUPACN-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
SMILESCc1cc(NC(=O)CC(C)CC(C)(C)C)ccc1Br
InChIInChI=1S/C16H24BrNO/c1-11(10-16(3,4)5)8-15(19)18-13-6-7-14(17)12(2)9-13/h6-7,9,11H,8,10H2,1-5H3,(H,18,19)
InChIKeyPDPDJHMMNZFDGW-UHFFFAOYSA-N
MW326.28 g/mol
LogP5.16
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide

N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide (PubChem CID 43321101) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
PubChem CID43321101
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
SMILESCc1cc(NC(=O)CC(C)CC(C)(C)C)ccc1Br
InChIInChI=1S/C16H24BrNO/c1-11(10-16(3,4)5)8-15(19)18-13-6-7-14(17)12(2)9-13/h6-7,9,11H,8,10H2,1-5H3,(H,18,19)
InChIKeyPDPDJHMMNZFDGW-UHFFFAOYSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.28
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-(ethylamino)butanamide
CID 62838768
N-(4-bromo-3-methylphenyl)-3-cyanobutanamide
CID 82124267
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
2-(aminomethyl)-N-(4-bromo-3-methylphenyl)-4,4-dimethylpentanamide
CID 107470961
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N-(4-bromo-3-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 78964685
(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320
N-(5-bromo-3-methyl-2-pyridinyl)-3,5,5-trimethylhexanamide
CID 83171017
(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708037
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide (CID 43321101) is N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide is Cc1cc(NC(=O)CC(C)CC(C)(C)C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide?
The InChIKey is PDPDJHMMNZFDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-11(10-16(3,4)5)8-15(19)18-13-6-7-14(17)12(2)9-13/h6-7,9,11H,8,10H2,1-5H3,(H,18,19).
What are the key properties of N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide?
N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide has a molecular weight of 326.28 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 43321101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).