tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate

C15H26N2O3 — CID 129142897

IUPACtert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOC1=CCC(N)C=C1
InChIInChI=1S/C15H26N2O3/c1-15(2,3)20-14(18)17-10-4-5-11-19-13-8-6-12(16)7-9-13/h6,8-9,12H,4-5,7,10-11,16H2,1-3H3,(H,17,18)
InChIKeyCOFYMHYPPMIYQJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.48
Rot. Bonds6

About tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate

tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate (PubChem CID 129142897) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate
PubChem CID129142897
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOC1=CCC(N)C=C1
InChIInChI=1S/C15H26N2O3/c1-15(2,3)20-14(18)17-10-4-5-11-19-13-8-6-12(16)7-9-13/h6,8-9,12H,4-5,7,10-11,16H2,1-3H3,(H,17,18)
InChIKeyCOFYMHYPPMIYQJ-UHFFFAOYSA-N
XLogP2.48
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate 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 tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate (CID 129142897) is tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate is CC(C)(C)OC(=O)NCCCCOC1=CCC(N)C=C1.
What is the InChIKey of tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate?
The InChIKey is COFYMHYPPMIYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2,3)20-14(18)17-10-4-5-11-19-13-8-6-12(16)7-9-13/h6,8-9,12H,4-5,7,10-11,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate?
tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate has a molecular weight of 282.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-aminocyclohexa-1,5-dien-1-yl)oxybutyl]carbamate is sourced from PubChem (CID 129142897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).