methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate

C15H20N2O2 — CID 115884782

IUPACmethyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
SMILESCOC(=O)c1cccc(NCC(C)(C)CCC#N)c1
InChIInChI=1S/C15H20N2O2/c1-15(2,8-5-9-16)11-17-13-7-4-6-12(10-13)14(18)19-3/h4,6-7,10,17H,5,8,11H2,1-3H3
InChIKeyUDECOSINUHNLTF-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate

methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate (PubChem CID 115884782) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
PubChem CID115884782
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
SMILESCOC(=O)c1cccc(NCC(C)(C)CCC#N)c1
InChIInChI=1S/C15H20N2O2/c1-15(2,8-5-9-16)11-17-13-7-4-6-12(10-13)14(18)19-3/h4,6-7,10,17H,5,8,11H2,1-3H3
InChIKeyUDECOSINUHNLTF-UHFFFAOYSA-N
XLogP3.22
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
methyl 3-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]benzoate
CID 36587066
methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
methyl 3-(2-oxobut-3-enylamino)benzoate
CID 66770331
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate (CID 115884782) is methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate is COC(=O)c1cccc(NCC(C)(C)CCC#N)c1.
What is the InChIKey of methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate?
The InChIKey is UDECOSINUHNLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,8-5-9-16)11-17-13-7-4-6-12(10-13)14(18)19-3/h4,6-7,10,17H,5,8,11H2,1-3H3.
What are the key properties of methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate?
methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate has a molecular weight of 260.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate is sourced from PubChem (CID 115884782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).