tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate

C17H26N2O2 — CID 71439597

IUPACtert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(N)c2)CC1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-9-7-13(8-10-19)11-14-5-4-6-15(18)12-14/h4-6,12-13H,7-11,18H2,1-3H3
InChIKeyJPRGPTWVTLGBIS-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate (PubChem CID 71439597) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate
PubChem CID71439597
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(N)c2)CC1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-9-7-13(8-10-19)11-14-5-4-6-15(18)12-14/h4-6,12-13H,7-11,18H2,1-3H3
InChIKeyJPRGPTWVTLGBIS-UHFFFAOYSA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate (CID 71439597) is tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(N)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is JPRGPTWVTLGBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-9-7-13(8-10-19)11-14-5-4-6-15(18)12-14/h4-6,12-13H,7-11,18H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-aminophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71439597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).