methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate

C15H20N2O3 — CID 65256099

IUPACmethyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
SMILESCOC(=O)c1ccc(OCCCC(C)(C)C#N)c(N)c1
InChIInChI=1S/C15H20N2O3/c1-15(2,10-16)7-4-8-20-13-6-5-11(9-12(13)17)14(18)19-3/h5-6,9H,4,7-8,17H2,1-3H3
InChIKeyUMPCMCVTGORUDX-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.76
Rot. Bonds6

About methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate

methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate (PubChem CID 65256099) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
PubChem CID65256099
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
SMILESCOC(=O)c1ccc(OCCCC(C)(C)C#N)c(N)c1
InChIInChI=1S/C15H20N2O3/c1-15(2,10-16)7-4-8-20-13-6-5-11(9-12(13)17)14(18)19-3/h5-6,9H,4,7-8,17H2,1-3H3
InChIKeyUMPCMCVTGORUDX-UHFFFAOYSA-N
XLogP2.76
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
methyl 3-amino-4-propoxybenzoate
CID 43380309
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
CID 106713706
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
CID 106955402
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate (CID 65256099) is methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate is COC(=O)c1ccc(OCCCC(C)(C)C#N)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate?
The InChIKey is UMPCMCVTGORUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,10-16)7-4-8-20-13-6-5-11(9-12(13)17)14(18)19-3/h5-6,9H,4,7-8,17H2,1-3H3.
What are the key properties of methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate?
methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate has a molecular weight of 276.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate is sourced from PubChem (CID 65256099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).