tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate

C13H27N3O2 — CID 146385560

IUPACtert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate
SMILESCCN(C/C(=N/C)NC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-8-16(12(17)18-13(4,5)6)9-11(14-7)15-10(2)3/h10H,8-9H2,1-7H3,(H,14,15)
InChIKeyNOCSDAZMDMBDED-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate

tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate (PubChem CID 146385560) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate
PubChem CID146385560
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nametert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate
SMILESCCN(C/C(=N/C)NC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-8-16(12(17)18-13(4,5)6)9-11(14-7)15-10(2)3/h10H,8-9H2,1-7H3,(H,14,15)
InChIKeyNOCSDAZMDMBDED-UHFFFAOYSA-N
XLogP2.27
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.27
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

2-Methyl-4,5-dihydro-imidazole-1-carboxylic acid t-butyl ester
CID 11735561
Tert-butyl 5-amino-1,2,3,6-tetrahydropyrazine-1-carboxylate hydrochloride
CID 19049020
tert-butyl N-(2-(4,5-dihydro-1H-imidazol-2-yl)ethyl)-N-methylcarbamate
CID 132343787
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate hydrochloride
CID 165910008
tert-butyl 6-(2,2,2-trifluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397878
tert-butyl 6-(3,3,3-trifluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398141
tert-butyl 6-(2,2-difluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398288
tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398290
tert-butyl 6-(4,4,4-trifluorobutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105940375
tert-butyl 6-(2,2,3,3-tetrafluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106293719
tert-butyl 6-(2-fluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 130504171
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate
CID 136762902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate (CID 146385560) is tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate is CCN(C/C(=N/C)NC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate?
The InChIKey is NOCSDAZMDMBDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-8-16(12(17)18-13(4,5)6)9-11(14-7)15-10(2)3/h10H,8-9H2,1-7H3,(H,14,15).
What are the key properties of tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate?
tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate has a molecular weight of 257.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 146385560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).