methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate

C15H22N2O2 — CID 62932235

IUPACmethyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCC(C)(C)CC1
InChIInChI=1S/C15H22N2O2/c1-15(2)6-8-17(9-7-15)13-5-4-11(16)10-12(13)14(18)19-3/h4-5,10H,6-9,16H2,1-3H3
InChIKeyAUMYHQBXKSPSES-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.68
Rot. Bonds2

About methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate

methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate (PubChem CID 62932235) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
PubChem CID62932235
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCC(C)(C)CC1
InChIInChI=1S/C15H22N2O2/c1-15(2)6-8-17(9-7-15)13-5-4-11(16)10-12(13)14(18)19-3/h4-5,10H,6-9,16H2,1-3H3
InChIKeyAUMYHQBXKSPSES-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)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 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboxylate
CID 114047167
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311881
methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 63601599
ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
CID 63604074
methyl 5-amino-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 61313257
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
CID 114082441
5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzamide
CID 103357701

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate (CID 62932235) is methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate is COC(=O)c1cc(N)ccc1N1CCC(C)(C)CC1.
What is the InChIKey of methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate?
The InChIKey is AUMYHQBXKSPSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)6-8-17(9-7-15)13-5-4-11(16)10-12(13)14(18)19-3/h4-5,10H,6-9,16H2,1-3H3.
What are the key properties of methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate?
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate is sourced from PubChem (CID 62932235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).