tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate

C11H18N2O2 — CID 87152795

IUPACtert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate
SMILESC=C/C=C(\C=C/N)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-5-6-9(7-8-12)13-10(14)15-11(2,3)4/h5-8H,1,12H2,2-4H3,(H,13,14)/b8-7-,9-6+
InChIKeyCKGLAXAITZCGKJ-SOKJVCRVSA-N
MW210.28 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate

tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate (PubChem CID 87152795) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate
PubChem CID87152795
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate
SMILESC=C/C=C(\C=C/N)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-5-6-9(7-8-12)13-10(14)15-11(2,3)4/h5-8H,1,12H2,2-4H3,(H,13,14)/b8-7-,9-6+
InChIKeyCKGLAXAITZCGKJ-SOKJVCRVSA-N
XLogP2.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate (CID 87152795) is tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate is C=C/C=C(\C=C/N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate?
The InChIKey is CKGLAXAITZCGKJ-SOKJVCRVSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-6-9(7-8-12)13-10(14)15-11(2,3)4/h5-8H,1,12H2,2-4H3,(H,13,14)/b8-7-,9-6+.
What are the key properties of tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate?
tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate has a molecular weight of 210.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]carbamate is sourced from PubChem (CID 87152795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).