3-(2-cyanoanilino)-5,5-dimethylhexanoic acid

C15H20N2O2 — CID 113496799

IUPAC3-(2-cyanoanilino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1ccccc1C#N
InChIInChI=1S/C15H20N2O2/c1-15(2,3)9-12(8-14(18)19)17-13-7-5-4-6-11(13)10-16/h4-7,12,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyPAPPFTSQIJIYPY-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.25
Rot. Bonds5

About 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid

3-(2-cyanoanilino)-5,5-dimethylhexanoic acid (PubChem CID 113496799) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(2-cyanoanilino)-5,5-dimethylhexanoic acid
PubChem CID113496799
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(2-cyanoanilino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1ccccc1C#N
InChIInChI=1S/C15H20N2O2/c1-15(2,3)9-12(8-14(18)19)17-13-7-5-4-6-11(13)10-16/h4-7,12,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyPAPPFTSQIJIYPY-UHFFFAOYSA-N
XLogP3.25
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114901203
3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114880360
(2S)-2-(2-cyanoanilino)butanedioic acid
CID 70229683
3-(3-cyano-2-nitroanilino)pentanoic acid
CID 104717412
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
2-(2-cyanoanilino)-N-ethylpropanamide
CID 43086100
3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826763
2-(butan-2-ylamino)benzonitrile
CID 43178639

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid?
The IUPAC name of 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid (CID 113496799) is 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)Nc1ccccc1C#N.
What is the InChIKey of 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid?
The InChIKey is PAPPFTSQIJIYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)9-12(8-14(18)19)17-13-7-5-4-6-11(13)10-16/h4-7,12,17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid?
3-(2-cyanoanilino)-5,5-dimethylhexanoic acid has a molecular weight of 260.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoanilino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 113496799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).