2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid

C13H15BrN2O2 — CID 114880071

IUPAC2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1cccc(Br)c1C#N
InChIInChI=1S/C13H15BrN2O2/c1-3-9(2)16(8-13(17)18)12-6-4-5-11(14)10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18)
InChIKeySPVYPCYXUJCGEC-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.01
Rot. Bonds5

About 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid

2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid (PubChem CID 114880071) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
PubChem CID114880071
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1cccc(Br)c1C#N
InChIInChI=1S/C13H15BrN2O2/c1-3-9(2)16(8-13(17)18)12-6-4-5-11(14)10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18)
InChIKeySPVYPCYXUJCGEC-UHFFFAOYSA-N
XLogP3.01
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid
CID 114880173
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
CID 107106043
2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 114880843
2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
2-bromo-6-(diethylamino)benzonitrile
CID 75360863
2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile
CID 114881182
2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
2-[N-butan-2-yl-2-(dimethylsulfamoyl)anilino]acetic acid
CID 60839864
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583
2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
CID 81299462
2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
CID 79512921
2-bromo-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114881311

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid?
The IUPAC name of 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid (CID 114880071) is 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid.
What is the SMILES notation for 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid?
The canonical SMILES for 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid is CCC(C)N(CC(=O)O)c1cccc(Br)c1C#N.
What is the InChIKey of 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid?
The InChIKey is SPVYPCYXUJCGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-9(2)16(8-13(17)18)12-6-4-5-11(14)10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid?
2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid has a molecular weight of 311.18 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid is sourced from PubChem (CID 114880071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).