2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid

C14H18BrNO3 — CID 115186104

IUPAC2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)CCc1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-3-11(14(18)19)13(17)16(2)9-8-10-6-4-5-7-12(10)15/h4-7,11H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyCXWJMHFIHCWYQA-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.56
Rot. Bonds6

About 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid

2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid (PubChem CID 115186104) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
PubChem CID115186104
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)CCc1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-3-11(14(18)19)13(17)16(2)9-8-10-6-4-5-7-12(10)15/h4-7,11H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyCXWJMHFIHCWYQA-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189559
2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid
CID 115181197
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177335
N-[2-(2-bromophenyl)ethyl]-N-(1-phenylsulfanylpropan-2-yl)acetamide
CID 11326795
1-[2-(2-bromophenyl)ethyl-methylamino]propan-2-one
CID 115235229
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497
2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid
CID 115186091
N-[2-(2-bromophenyl)ethyl]-N-methylpropan-2-amine
CID 117044248
2-methyl-3-[methyl(2-naphthalen-1-ylethyl)amino]-3-oxopropanoic acid
CID 122099616
2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid
CID 68730463
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid?
The IUPAC name of 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid (CID 115186104) is 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid.
What is the SMILES notation for 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid?
The canonical SMILES for 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid is CCC(C(=O)O)C(=O)N(C)CCc1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid?
The InChIKey is CXWJMHFIHCWYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-11(14(18)19)13(17)16(2)9-8-10-6-4-5-7-12(10)15/h4-7,11H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid?
2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid is sourced from PubChem (CID 115186104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).