(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate

C15H20N2O2 — CID 65254665

IUPAC(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCCCC(C)(C)C#N
InChIInChI=1S/C15H20N2O2/c1-11-12(6-4-7-13(11)17)14(18)19-9-5-8-15(2,3)10-16/h4,6-7H,5,8-9,17H2,1-3H3
InChIKeyMCZZTXPKZRJCTK-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.06
Rot. Bonds5

About (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate

(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate (PubChem CID 65254665) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate
PubChem CID65254665
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCCCC(C)(C)C#N
InChIInChI=1S/C15H20N2O2/c1-11-12(6-4-7-13(11)17)14(18)19-9-5-8-15(2,3)10-16/h4,6-7H,5,8-9,17H2,1-3H3
InChIKeyMCZZTXPKZRJCTK-UHFFFAOYSA-N
XLogP3.06
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate 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

2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
CID 106955402
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
CID 106713706
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
CID 104700344

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate?
The IUPAC name of (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate (CID 65254665) is (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate.
What is the SMILES notation for (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate?
The canonical SMILES for (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OCCCC(C)(C)C#N.
What is the InChIKey of (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate?
The InChIKey is MCZZTXPKZRJCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-12(6-4-7-13(11)17)14(18)19-9-5-8-15(2,3)10-16/h4,6-7H,5,8-9,17H2,1-3H3.
What are the key properties of (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate?
(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate has a molecular weight of 260.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate is sourced from PubChem (CID 65254665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).