methyl 1-(4-aminophenyl)piperidine-4-carboxylate

C13H18N2O2 — CID 45496772

IUPACmethyl 1-(4-aminophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C13H18N2O2/c1-17-13(16)10-6-8-15(9-7-10)12-4-2-11(14)3-5-12/h2-5,10H,6-9,14H2,1H3
InChIKeyOEQSWCGRASUTKP-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.66
Rot. Bonds2

About methyl 1-(4-aminophenyl)piperidine-4-carboxylate

methyl 1-(4-aminophenyl)piperidine-4-carboxylate (PubChem CID 45496772) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 1-(4-aminophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-aminophenyl)piperidine-4-carboxylate
PubChem CID45496772
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 1-(4-aminophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C13H18N2O2/c1-17-13(16)10-6-8-15(9-7-10)12-4-2-11(14)3-5-12/h2-5,10H,6-9,14H2,1H3
InChIKeyOEQSWCGRASUTKP-UHFFFAOYSA-N
XLogP1.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.66
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 1-(4-aminophenyl)piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-aminophenyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-aminophenyl)piperidine-4-carboxylate (CID 45496772) is methyl 1-(4-aminophenyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-aminophenyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-aminophenyl)piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of methyl 1-(4-aminophenyl)piperidine-4-carboxylate?
The InChIKey is OEQSWCGRASUTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-13(16)10-6-8-15(9-7-10)12-4-2-11(14)3-5-12/h2-5,10H,6-9,14H2,1H3.
What are the key properties of methyl 1-(4-aminophenyl)piperidine-4-carboxylate?
methyl 1-(4-aminophenyl)piperidine-4-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-aminophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 45496772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).