N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine

C13H20N4O — CID 63026368

IUPACN-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine
SMILESCN(CCNCc1ccoc1)Cc1nccn1C
InChIInChI=1S/C13H20N4O/c1-16(10-13-15-5-7-17(13)2)6-4-14-9-12-3-8-18-11-12/h3,5,7-8,11,14H,4,6,9-10H2,1-2H3
InChIKeyXBERXPBLDAHGKG-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.23
Rot. Bonds7

About N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine

N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine (PubChem CID 63026368) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine
PubChem CID63026368
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC NameN-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine
SMILESCN(CCNCc1ccoc1)Cc1nccn1C
InChIInChI=1S/C13H20N4O/c1-16(10-13-15-5-7-17(13)2)6-4-14-9-12-3-8-18-11-12/h3,5,7-8,11,14H,4,6,9-10H2,1-2H3
InChIKeyXBERXPBLDAHGKG-UHFFFAOYSA-N
XLogP1.23
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-pentylethane-1,2-diamine
CID 63025530
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 55144234
N'-(furan-3-ylmethyl)-N'-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62558554
N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
CID 62555017
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-pentan-3-ylethane-1,2-diamine
CID 63025196
N-ethyl-N'-methyl-N'-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 114528215
N,N'-dimethyl-N'-[(1-methylimidazol-2-yl)methyl]butane-1,4-diamine
CID 63024435
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-(2-methylphenyl)ethane-1,2-diamine
CID 55144815
N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylpiperidin-4-yl)methyl]ethane-1,2-diamine
CID 55175004
N-(furan-2-ylmethyl)-N'-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
CID 62558206
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-propylpentane-1,5-diamine
CID 63024492
N-(furan-3-ylmethyl)-N'-methyl-N'-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
CID 63864393

Frequently Asked Questions

What is the IUPAC name of N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine (CID 63026368) is N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine is CN(CCNCc1ccoc1)Cc1nccn1C.
What is the InChIKey of N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is XBERXPBLDAHGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-16(10-13-15-5-7-17(13)2)6-4-14-9-12-3-8-18-11-12/h3,5,7-8,11,14H,4,6,9-10H2,1-2H3.
What are the key properties of N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine?
N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 248.33 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 63026368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).