(2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide

C15H21BrN2O2 — CID 94819864

IUPAC(2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NCCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C15H21BrN2O2/c1-4-10(2)15(20)17-8-7-14(19)18-13-9-12(16)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyUNMAQUYRHKAACR-JTQLQIEISA-N
MW341.25 g/mol
LogP3.25
Rot. Bonds6

About (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide

(2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide (PubChem CID 94819864) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
PubChem CID94819864
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NCCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C15H21BrN2O2/c1-4-10(2)15(20)17-8-7-14(19)18-13-9-12(16)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyUNMAQUYRHKAACR-JTQLQIEISA-N
XLogP3.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide (CID 94819864) is (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide is CC[C@H](C)C(=O)NCCC(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide?
The InChIKey is UNMAQUYRHKAACR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-4-10(2)15(20)17-8-7-14(19)18-13-9-12(16)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide?
(2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide has a molecular weight of 341.25 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide is sourced from PubChem (CID 94819864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).