tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride

C8H18ClN3O2 — CID 126812317

IUPACtert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride
SMILESCl.[H]/N=C(\N)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2.ClH/c1-8(2,3)13-7(12)11(4)5-6(9)10;/h5H2,1-4H3,(H3,9,10);1H
InChIKeyHOMITFIOWFOIRE-UHFFFAOYSA-N
MW223.70 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride

tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride (PubChem CID 126812317) has the molecular formula C8H18ClN3O2 and a molecular weight of 223.70 g/mol. Its IUPAC name is tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride
PubChem CID126812317
Molecular FormulaC8H18ClN3O2
Molecular Weight223.70 g/mol
Exact Mass223.11
IUPAC Nametert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride
SMILESCl.[H]/N=C(\N)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2.ClH/c1-8(2,3)13-7(12)11(4)5-6(9)10;/h5H2,1-4H3,(H3,9,10);1H
InChIKeyHOMITFIOWFOIRE-UHFFFAOYSA-N
XLogP1.21
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 51.21
H-Bond Donors ≤ 52
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

tert-butyl N-(2-hydrazinyl-2-oxoethyl)-N-methylcarbamate
CID 56698929
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tert-butyl N-(2-hydroxy-3-methylbut-2-enyl)-N-methylcarbamate
CID 91462214
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;propane
CID 142813889
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
CID 23513566
tert-butyl N-methyl-N-[3-(methylamino)-2-oxopropyl]carbamate
CID 84681796
2-[hydroxy(methyl)amino]ethanimidamide
CID 87382268
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl 2-[carbamoyl(methyl)amino]acetate
CID 90191357
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-amino-N-(2-amino-2-oxoethyl)carbamate
CID 46900001

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride?
The IUPAC name of tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride (CID 126812317) is tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride?
The canonical SMILES for tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride is Cl.[H]/N=C(\N)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride?
The InChIKey is HOMITFIOWFOIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2.ClH/c1-8(2,3)13-7(12)11(4)5-6(9)10;/h5H2,1-4H3,(H3,9,10);1H.
What are the key properties of tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride?
tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 126812317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).