N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine

C13H21N3O — CID 166762503

IUPACN-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine
SMILESCC(C)CC/N=C/c1ccc(/C=N/N(C)C)o1
InChIInChI=1S/C13H21N3O/c1-11(2)7-8-14-9-12-5-6-13(17-12)10-15-16(3)4/h5-6,9-11H,7-8H2,1-4H3/b14-9+,15-10+
InChIKeyIRDXHLLHJDKGRF-AOEKMSOUSA-N
MW235.33 g/mol
LogP2.64
Rot. Bonds6

About N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine

N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine (PubChem CID 166762503) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine
PubChem CID166762503
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine
SMILESCC(C)CC/N=C/c1ccc(/C=N/N(C)C)o1
InChIInChI=1S/C13H21N3O/c1-11(2)7-8-14-9-12-5-6-13(17-12)10-15-16(3)4/h5-6,9-11H,7-8H2,1-4H3/b14-9+,15-10+
InChIKeyIRDXHLLHJDKGRF-AOEKMSOUSA-N
XLogP2.64
TPSA41.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine?
The IUPAC name of N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine (CID 166762503) is N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine.
What is the SMILES notation for N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine?
The canonical SMILES for N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine is CC(C)CC/N=C/c1ccc(/C=N/N(C)C)o1.
What is the InChIKey of N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine?
The InChIKey is IRDXHLLHJDKGRF-AOEKMSOUSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(2)7-8-14-9-12-5-6-13(17-12)10-15-16(3)4/h5-6,9-11H,7-8H2,1-4H3/b14-9+,15-10+.
What are the key properties of N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine?
N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine has a molecular weight of 235.33 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[5-(3-methylbutyliminomethyl)furan-2-yl]methylideneamino]methanamine is sourced from PubChem (CID 166762503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).