N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine

C17H24N2O3 — CID 86781737

IUPACN'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine
SMILESCOc1cc(NCCNCc2cc(C)oc2C)cc(OC)c1
InChIInChI=1S/C17H24N2O3/c1-12-7-14(13(2)22-12)11-18-5-6-19-15-8-16(20-3)10-17(9-15)21-4/h7-10,18-19H,5-6,11H2,1-4H3
InChIKeyIKGRJFWTZLOSSE-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.12
Rot. Bonds8

About N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine

N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine (PubChem CID 86781737) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine
PubChem CID86781737
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine
SMILESCOc1cc(NCCNCc2cc(C)oc2C)cc(OC)c1
InChIInChI=1S/C17H24N2O3/c1-12-7-14(13(2)22-12)11-18-5-6-19-15-8-16(20-3)10-17(9-15)21-4/h7-10,18-19H,5-6,11H2,1-4H3
InChIKeyIKGRJFWTZLOSSE-UHFFFAOYSA-N
XLogP3.12
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine (CID 86781737) is N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine is COc1cc(NCCNCc2cc(C)oc2C)cc(OC)c1.
What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is IKGRJFWTZLOSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-7-14(13(2)22-12)11-18-5-6-19-15-8-16(20-3)10-17(9-15)21-4/h7-10,18-19H,5-6,11H2,1-4H3.
What are the key properties of N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine?
N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 304.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxyphenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 86781737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).