3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid

C12H14N2O3 — CID 81299735

IUPAC3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1ccc(C#N)c(NCC(C)C(=O)O)c1
InChIInChI=1S/C12H14N2O3/c1-8(12(15)16)7-14-11-5-10(17-2)4-3-9(11)6-13/h3-5,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyDSFKZUDPQOCGPO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.70
Rot. Bonds5

About 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid

3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid (PubChem CID 81299735) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
PubChem CID81299735
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1ccc(C#N)c(NCC(C)C(=O)O)c1
InChIInChI=1S/C12H14N2O3/c1-8(12(15)16)7-14-11-5-10(17-2)4-3-9(11)6-13/h3-5,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyDSFKZUDPQOCGPO-UHFFFAOYSA-N
XLogP1.70
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid
CID 81299645
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
CID 81299428
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
CID 81296744
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
5-(5-chloro-2-cyanoanilino)-2-methylpentanoic acid
CID 113440744

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid (CID 81299735) is 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid is COc1ccc(C#N)c(NCC(C)C(=O)O)c1.
What is the InChIKey of 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid?
The InChIKey is DSFKZUDPQOCGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(12(15)16)7-14-11-5-10(17-2)4-3-9(11)6-13/h3-5,8,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid?
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid is sourced from PubChem (CID 81299735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).