ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate

C8H15N3O2 — CID 123948357

IUPACethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate
SMILESCCOC(=O)N=C(CC)/C(N)=N/C
InChIInChI=1S/C8H15N3O2/c1-4-6(7(9)10-3)11-8(12)13-5-2/h4-5H2,1-3H3,(H2,9,10)
InChIKeyYEMDVEZSGKKIRU-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.98
Rot. Bonds3

About ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate

ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate (PubChem CID 123948357) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate.

Molecular Properties

Compound Nameethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate
PubChem CID123948357
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Nameethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate
SMILESCCOC(=O)N=C(CC)/C(N)=N/C
InChIInChI=1S/C8H15N3O2/c1-4-6(7(9)10-3)11-8(12)13-5-2/h4-5H2,1-3H3,(H2,9,10)
InChIKeyYEMDVEZSGKKIRU-UHFFFAOYSA-N
XLogP0.98
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (NZ)-N-(1-aminopropylidene)carbamate
CID 13420729
ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate
CID 123469794

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate?
The IUPAC name of ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate (CID 123948357) is ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate.
What is the SMILES notation for ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate?
The canonical SMILES for ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate is CCOC(=O)N=C(CC)/C(N)=N/C.
What is the InChIKey of ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate?
The InChIKey is YEMDVEZSGKKIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-4-6(7(9)10-3)11-8(12)13-5-2/h4-5H2,1-3H3,(H2,9,10).
What are the key properties of ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate?
ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate has a molecular weight of 185.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate is sourced from PubChem (CID 123948357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).