2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine

C16H31N3O — CID 103191733

IUPAC2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCNCc1cc(CN(CC)C(C)CN(C)C)c(C)o1
InChIInChI=1S/C16H31N3O/c1-7-17-10-16-9-15(14(4)20-16)12-19(8-2)13(3)11-18(5)6/h9,13,17H,7-8,10-12H2,1-6H3
InChIKeyYSWZHJJOKUARJC-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.47
Rot. Bonds9

About 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine

2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103191733) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103191733
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCNCc1cc(CN(CC)C(C)CN(C)C)c(C)o1
InChIInChI=1S/C16H31N3O/c1-7-17-10-16-9-15(14(4)20-16)12-19(8-2)13(3)11-18(5)6/h9,13,17H,7-8,10-12H2,1-6H3
InChIKeyYSWZHJJOKUARJC-UHFFFAOYSA-N
XLogP2.47
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine (CID 103191733) is 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine is CCNCc1cc(CN(CC)C(C)CN(C)C)c(C)o1.
What is the InChIKey of 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is YSWZHJJOKUARJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-7-17-10-16-9-15(14(4)20-16)12-19(8-2)13(3)11-18(5)6/h9,13,17H,7-8,10-12H2,1-6H3.
What are the key properties of 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 281.44 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103191733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).