2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid

C14H18N2O2 — CID 107106043

IUPAC2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1c(C)cccc1C#N
InChIInChI=1S/C14H18N2O2/c1-4-11(3)16(9-13(17)18)14-10(2)6-5-7-12(14)8-15/h5-7,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyUYSNBTAAKYVOCX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.56
Rot. Bonds5

About 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid

2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid (PubChem CID 107106043) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
PubChem CID107106043
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1c(C)cccc1C#N
InChIInChI=1S/C14H18N2O2/c1-4-11(3)16(9-13(17)18)14-10(2)6-5-7-12(14)8-15/h5-7,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyUYSNBTAAKYVOCX-UHFFFAOYSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367
2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
CID 114880071
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
CID 114041433
2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile
CID 107106506
2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
CID 81299462
2-[butan-2-yl-(5-cyano-6-methylpyridine-2-carbonyl)amino]acetic acid
CID 60829216
2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid
CID 106831548
2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
CID 54937911
2-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201
2-[butyl(ethyl)amino]-3-methylbenzonitrile
CID 107106343

Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid?
The IUPAC name of 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid (CID 107106043) is 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid?
The canonical SMILES for 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid is CCC(C)N(CC(=O)O)c1c(C)cccc1C#N.
What is the InChIKey of 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid?
The InChIKey is UYSNBTAAKYVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-11(3)16(9-13(17)18)14-10(2)6-5-7-12(14)8-15/h5-7,11H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid?
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid has a molecular weight of 246.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid is sourced from PubChem (CID 107106043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).