3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide

C13H19BrN2O — CID 63333816

IUPAC3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide
SMILESCc1ccc(NCCC(=O)NC(C)C)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-9(2)16-13(17)6-7-15-11-5-4-10(3)12(14)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyNQDQAFCCNFGWIB-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.08
Rot. Bonds5

About 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide

3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide (PubChem CID 63333816) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide
PubChem CID63333816
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide
SMILESCc1ccc(NCCC(=O)NC(C)C)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-9(2)16-13(17)6-7-15-11-5-4-10(3)12(14)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyNQDQAFCCNFGWIB-UHFFFAOYSA-N
XLogP3.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide (CID 63333816) is 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide is Cc1ccc(NCCC(=O)NC(C)C)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide?
The InChIKey is NQDQAFCCNFGWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9(2)16-13(17)6-7-15-11-5-4-10(3)12(14)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide?
3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide has a molecular weight of 299.21 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 63333816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).