tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate

C17H27N3O2 — CID 175016181

IUPACtert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cc1)C1CCNCC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20(15-8-10-19-11-9-15)12-13-4-6-14(18)7-5-13/h4-7,15,19H,8-12,18H2,1-3H3
InChIKeyFIUNQPNRNRZBQM-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate (PubChem CID 175016181) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
PubChem CID175016181
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cc1)C1CCNCC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20(15-8-10-19-11-9-15)12-13-4-6-14(18)7-5-13/h4-7,15,19H,8-12,18H2,1-3H3
InChIKeyFIUNQPNRNRZBQM-UHFFFAOYSA-N
XLogP2.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate (CID 175016181) is tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate?
The InChIKey is FIUNQPNRNRZBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20(15-8-10-19-11-9-15)12-13-4-6-14(18)7-5-13/h4-7,15,19H,8-12,18H2,1-3H3.
What are the key properties of tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate has a molecular weight of 305.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 175016181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).