tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate

C12H22N2O2 — CID 91008610

IUPACtert-butyl N-(2-methyliminohexan-3-ylidene)carbamate
SMILESCCCC(=NC(=O)OC(C)(C)C)/C(C)=N/C
InChIInChI=1S/C12H22N2O2/c1-7-8-10(9(2)13-6)14-11(15)16-12(3,4)5/h7-8H2,1-6H3/b13-9+,14-10?
InChIKeySBRKNULYDAMXMK-HSPZGYKOSA-N
MW226.32 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate

tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate (PubChem CID 91008610) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyliminohexan-3-ylidene)carbamate
PubChem CID91008610
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl N-(2-methyliminohexan-3-ylidene)carbamate
SMILESCCCC(=NC(=O)OC(C)(C)C)/C(C)=N/C
InChIInChI=1S/C12H22N2O2/c1-7-8-10(9(2)13-6)14-11(15)16-12(3,4)5/h7-8H2,1-6H3/b13-9+,14-10?
InChIKeySBRKNULYDAMXMK-HSPZGYKOSA-N
XLogP3.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate?
The IUPAC name of tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate (CID 91008610) is tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate?
The canonical SMILES for tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate is CCCC(=NC(=O)OC(C)(C)C)/C(C)=N/C.
What is the InChIKey of tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate?
The InChIKey is SBRKNULYDAMXMK-HSPZGYKOSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-7-8-10(9(2)13-6)14-11(15)16-12(3,4)5/h7-8H2,1-6H3/b13-9+,14-10?.
What are the key properties of tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate?
tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate has a molecular weight of 226.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyliminohexan-3-ylidene)carbamate is sourced from PubChem (CID 91008610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).