5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid

C14H18BrNO3 — CID 55155222

IUPAC5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10(7-14(18)19)6-13(17)16(2)9-11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyCGFJHIOVFONPJQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.91
Rot. Bonds6

About 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid

5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 55155222) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
PubChem CID55155222
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10(7-14(18)19)6-13(17)16(2)9-11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyCGFJHIOVFONPJQ-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 61041591
4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61040689
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115589435
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
N-[(3-bromophenyl)methyl]-2-(4-hydroxyphenyl)-N-methylacetamide
CID 61416728
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid (CID 55155222) is 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is CGFJHIOVFONPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10(7-14(18)19)6-13(17)16(2)9-11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid?
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 55155222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).