N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron

C14H22Cl2FeN2O — CID 20702001

IUPACN-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron
SMILESCC(C)(C)/N=C/c1ccc(/C=N/C(C)(C)C)o1.Cl[Fe]Cl
InChIInChI=1S/C14H22N2O.2ClH.Fe/c1-13(2,3)15-9-11-7-8-12(17-11)10-16-14(4,5)6;;;/h7-10H,1-6H3;2*1H;/q;;;+2/p-2/b15-9+,16-10+;;;
InChIKeyBOOJWOODEKZNOW-DYMOOXBESA-L
MW361.09 g/mol
LogP5.09
Rot. Bonds2

About N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron

N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron (PubChem CID 20702001) has the molecular formula C14H22Cl2FeN2O and a molecular weight of 361.09 g/mol. Its IUPAC name is N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron.

Molecular Properties

Compound NameN-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron
PubChem CID20702001
Molecular FormulaC14H22Cl2FeN2O
Molecular Weight361.09 g/mol
Exact Mass360.05
IUPAC NameN-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron
SMILESCC(C)(C)/N=C/c1ccc(/C=N/C(C)(C)C)o1.Cl[Fe]Cl
InChIInChI=1S/C14H22N2O.2ClH.Fe/c1-13(2,3)15-9-11-7-8-12(17-11)10-16-14(4,5)6;;;/h7-10H,1-6H3;2*1H;/q;;;+2/p-2/b15-9+,16-10+;;;
InChIKeyBOOJWOODEKZNOW-DYMOOXBESA-L
XLogP5.09
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.09
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron?
The IUPAC name of N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron (CID 20702001) is N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron.
What is the SMILES notation for N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron?
The canonical SMILES for N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron is CC(C)(C)/N=C/c1ccc(/C=N/C(C)(C)C)o1.Cl[Fe]Cl.
What is the InChIKey of N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron?
The InChIKey is BOOJWOODEKZNOW-DYMOOXBESA-L. The full InChI is InChI=1S/C14H22N2O.2ClH.Fe/c1-13(2,3)15-9-11-7-8-12(17-11)10-16-14(4,5)6;;;/h7-10H,1-6H3;2*1H;/q;;;+2/p-2/b15-9+,16-10+;;;.
What are the key properties of N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron?
N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron has a molecular weight of 361.09 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[5-(tert-butyliminomethyl)furan-2-yl]methanimine;dichloroiron is sourced from PubChem (CID 20702001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).