tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate

C14H24BrN3O2 — CID 164920381

IUPACtert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(/N=C/C(Br)=C\N)CC1
InChIInChI=1S/C14H24BrN3O2/c1-14(2,3)20-13(19)18-7-4-5-12(6-8-18)17-10-11(15)9-16/h9-10,12H,4-8,16H2,1-3H3/b11-9+,17-10+
InChIKeyKFVBFHFJJAWTBT-ATELFFGISA-N
MW346.27 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate

tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate (PubChem CID 164920381) has the molecular formula C14H24BrN3O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate
PubChem CID164920381
Molecular FormulaC14H24BrN3O2
Molecular Weight346.27 g/mol
Exact Mass345.11
IUPAC Nametert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(/N=C/C(Br)=C\N)CC1
InChIInChI=1S/C14H24BrN3O2/c1-14(2,3)20-13(19)18-7-4-5-12(6-8-18)17-10-11(15)9-16/h9-10,12H,4-8,16H2,1-3H3/b11-9+,17-10+
InChIKeyKFVBFHFJJAWTBT-ATELFFGISA-N
XLogP3.04
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(1-amino-2-bromo-2-iminoethylidene)amino]piperidine-1-carboxylate
CID 177224054
tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132
tert-butyl 4-[(Z)-1-aminoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
CID 123541126
tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride
CID 67427139
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
CID 166746033
tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
CID 97106917

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate (CID 164920381) is tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(/N=C/C(Br)=C\N)CC1.
What is the InChIKey of tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate?
The InChIKey is KFVBFHFJJAWTBT-ATELFFGISA-N. The full InChI is InChI=1S/C14H24BrN3O2/c1-14(2,3)20-13(19)18-7-4-5-12(6-8-18)17-10-11(15)9-16/h9-10,12H,4-8,16H2,1-3H3/b11-9+,17-10+.
What are the key properties of tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate?
tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate has a molecular weight of 346.27 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate is sourced from PubChem (CID 164920381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).