1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine

C17H26N2O2 — CID 114616183

IUPAC1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1cc2c(cc1OCC)CC(C)O2
InChIInChI=1S/C17H26N2O2/c1-5-20-17-7-13-6-12(4)21-16(13)8-14(17)15(9-18)19-10-11(2)3/h7-8,12,15,19H,2,5-6,9-10,18H2,1,3-4H3
InChIKeyPTZAAJGMBHVACJ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.57
Rot. Bonds7

About 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine

1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine (PubChem CID 114616183) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
PubChem CID114616183
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1cc2c(cc1OCC)CC(C)O2
InChIInChI=1S/C17H26N2O2/c1-5-20-17-7-13-6-12(4)21-16(13)8-14(17)15(9-18)19-10-11(2)3/h7-8,12,15,19H,2,5-6,9-10,18H2,1,3-4H3
InChIKeyPTZAAJGMBHVACJ-UHFFFAOYSA-N
XLogP2.57
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 43209051
2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111034242
ethyl 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 60788248
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid
CID 62353082
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(ethylamino)acetonitrile
CID 43115106
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine
CID 116643404
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
CID 103574423
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)ethanol
CID 62775282
cyclohexyl-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol
CID 63893850
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)heptan-1-ol
CID 65150817
2-cyclopentyl-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 65150918

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine (CID 114616183) is 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine is C=C(C)CNC(CN)c1cc2c(cc1OCC)CC(C)O2.
What is the InChIKey of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The InChIKey is PTZAAJGMBHVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-20-17-7-13-6-12(4)21-16(13)8-14(17)15(9-18)19-10-11(2)3/h7-8,12,15,19H,2,5-6,9-10,18H2,1,3-4H3.
What are the key properties of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine has a molecular weight of 290.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine is sourced from PubChem (CID 114616183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).