tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate

C11H23BrN4O2 — CID 177044855

IUPACtert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate
SMILESCC(/C(=C(/N)Br)N(C)N)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23BrN4O2/c1-7(8(9(12)13)16(6)14)15(5)10(17)18-11(2,3)4/h7H,13-14H2,1-6H3/b9-8-
InChIKeyCUILFMHMQXYCOJ-HJWRWDBZSA-N
MW323.24 g/mol
LogP1.57
Rot. Bonds3

About tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate

tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate (PubChem CID 177044855) has the molecular formula C11H23BrN4O2 and a molecular weight of 323.24 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate
PubChem CID177044855
Molecular FormulaC11H23BrN4O2
Molecular Weight323.24 g/mol
Exact Mass322.10
IUPAC Nametert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate
SMILESCC(/C(=C(/N)Br)N(C)N)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23BrN4O2/c1-7(8(9(12)13)16(6)14)15(5)10(17)18-11(2,3)4/h7H,13-14H2,1-6H3/b9-8-
InChIKeyCUILFMHMQXYCOJ-HJWRWDBZSA-N
XLogP1.57
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate 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-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate (CID 177044855) is tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate is CC(/C(=C(/N)Br)N(C)N)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate?
The InChIKey is CUILFMHMQXYCOJ-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H23BrN4O2/c1-7(8(9(12)13)16(6)14)15(5)10(17)18-11(2,3)4/h7H,13-14H2,1-6H3/b9-8-.
What are the key properties of tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate?
tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate has a molecular weight of 323.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 177044855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).