4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C16H22BrNO3 — CID 61040689

IUPAC4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-11(2)16(3,15(20)21)9-14(19)18(4)10-12-6-5-7-13(17)8-12/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyYMFVVMKARVNJCU-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.54
Rot. Bonds6

About 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 61040689) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID61040689
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-11(2)16(3,15(20)21)9-14(19)18(4)10-12-6-5-7-13(17)8-12/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyYMFVVMKARVNJCU-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 61041591
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid
CID 79263968
2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60952592
N-[(3-bromophenyl)methyl]-2-(4-hydroxyphenyl)-N-methylacetamide
CID 61416728
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
2-methyl-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43526164
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 61040689) is 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N(C)Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is YMFVVMKARVNJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11(2)16(3,15(20)21)9-14(19)18(4)10-12-6-5-7-13(17)8-12/h5-8,11H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 356.26 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 61040689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).