2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide

C14H20BrNO2 — CID 81002971

IUPAC2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
SMILESCOCC(NC(=O)c1cc(C)ccc1Br)C(C)C
InChIInChI=1S/C14H20BrNO2/c1-9(2)13(8-18-4)16-14(17)11-7-10(3)5-6-12(11)15/h5-7,9,13H,8H2,1-4H3,(H,16,17)
InChIKeySHVCKDARTSNLHD-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.16
Rot. Bonds5

About 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide

2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide (PubChem CID 81002971) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
PubChem CID81002971
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
SMILESCOCC(NC(=O)c1cc(C)ccc1Br)C(C)C
InChIInChI=1S/C14H20BrNO2/c1-9(2)13(8-18-4)16-14(17)11-7-10(3)5-6-12(11)15/h5-7,9,13H,8H2,1-4H3,(H,16,17)
InChIKeySHVCKDARTSNLHD-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81111473
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
2-bromo-5-chloro-N-(1-ethoxy-3-methylbutan-2-yl)benzamide
CID 103278099
4-bromo-3-chloro-N-(1-methoxy-3-methylbutan-2-yl)benzamide
CID 81002884
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301
(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81110663
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide (CID 81002971) is 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide is COCC(NC(=O)c1cc(C)ccc1Br)C(C)C.
What is the InChIKey of 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide?
The InChIKey is SHVCKDARTSNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9(2)13(8-18-4)16-14(17)11-7-10(3)5-6-12(11)15/h5-7,9,13H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide?
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide has a molecular weight of 314.22 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide is sourced from PubChem (CID 81002971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).