2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid

C12H13BrN2O2 — CID 114890154

IUPAC2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
SMILESCCC(CNc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C12H13BrN2O2/c1-2-8(12(16)17)7-15-11-4-3-10(13)5-9(11)6-14/h3-5,8,15H,2,7H2,1H3,(H,16,17)
InChIKeySCEPGJGPUKKTTQ-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.84
Rot. Bonds5

About 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid

2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid (PubChem CID 114890154) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
PubChem CID114890154
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
SMILESCCC(CNc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C12H13BrN2O2/c1-2-8(12(16)17)7-15-11-4-3-10(13)5-9(11)6-14/h3-5,8,15H,2,7H2,1H3,(H,16,17)
InChIKeySCEPGJGPUKKTTQ-UHFFFAOYSA-N
XLogP2.84
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
3-(4-bromo-2-cyanoanilino)-2-hydroxypropanamide
CID 106170818
3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid
CID 114890164
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
CID 65223967
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809
5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
CID 82708010

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid?
The IUPAC name of 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid (CID 114890154) is 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid is CCC(CNc1ccc(Br)cc1C#N)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid?
The InChIKey is SCEPGJGPUKKTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-8(12(16)17)7-15-11-4-3-10(13)5-9(11)6-14/h3-5,8,15H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid?
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid has a molecular weight of 297.15 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid is sourced from PubChem (CID 114890154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).