5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid

C14H18BrNO3 — CID 115163898

IUPAC5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
SMILESCN(CCc1cccc(Br)c1)C(=O)CCCC(=O)O
InChIInChI=1S/C14H18BrNO3/c1-16(13(17)6-3-7-14(18)19)9-8-11-4-2-5-12(15)10-11/h2,4-5,10H,3,6-9H2,1H3,(H,18,19)
InChIKeyJRROGWKYYHVDNJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.70
Rot. Bonds7

About 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid

5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid (PubChem CID 115163898) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
PubChem CID115163898
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
SMILESCN(CCc1cccc(Br)c1)C(=O)CCCC(=O)O
InChIInChI=1S/C14H18BrNO3/c1-16(13(17)6-3-7-14(18)19)9-8-11-4-2-5-12(15)10-11/h2,4-5,10H,3,6-9H2,1H3,(H,18,19)
InChIKeyJRROGWKYYHVDNJ-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide
CID 115168103
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
4-amino-N-[2-(3-bromophenyl)ethyl]-N,4-dimethylpentanamide
CID 115157634
N-[2-(3-bromophenyl)ethyl]-2-cyano-N-methylacetamide
CID 82134700
3-amino-N-[2-(3-bromophenyl)ethyl]-N-methylbutanamide
CID 115154426
5-[2-(3-bromophenyl)ethyl-methylamino]-4-hydroxypentanoic acid
CID 115122814
N-methyl-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 23577992
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
3-amino-N-[2-(3-bromophenyl)ethyl]-N,2-dimethylpropanamide
CID 115153894
1-amino-N-[2-(3-bromophenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190038
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115180860

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid (CID 115163898) is 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid is CN(CCc1cccc(Br)c1)C(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid?
The InChIKey is JRROGWKYYHVDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-16(13(17)6-3-7-14(18)19)9-8-11-4-2-5-12(15)10-11/h2,4-5,10H,3,6-9H2,1H3,(H,18,19).
What are the key properties of 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid?
5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 115163898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).