1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine

C17H24N2O2 — CID 116643404

IUPAC1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine
SMILESCC#CCCNC(CN)c1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-19-15(11-18)14-10-16-13(8-12(2)21-16)9-17(14)20-3/h9-10,12,15,19H,6-8,11,18H2,1-3H3
InChIKeyLUVMTCCVBHMAQR-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.02
Rot. Bonds6

About 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine

1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine (PubChem CID 116643404) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine
PubChem CID116643404
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine
SMILESCC#CCCNC(CN)c1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-19-15(11-18)14-10-16-13(8-12(2)21-16)9-17(14)20-3/h9-10,12,15,19H,6-8,11,18H2,1-3H3
InChIKeyLUVMTCCVBHMAQR-UHFFFAOYSA-N
XLogP2.02
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol
CID 104809675
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine
CID 116643112
2-(diethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 115350025
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)acetate
CID 115349864
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616183
3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350135
2-(2-hydroxyethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 115349853
methyl 3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-(methylamino)propanoate
CID 115350139
2-[2-amino-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethoxy]ethanol
CID 103376772
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 113291917
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115349462

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine?
The IUPAC name of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine (CID 116643404) is 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine?
The canonical SMILES for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine is CC#CCCNC(CN)c1cc2c(cc1OC)CC(C)O2.
What is the InChIKey of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine?
The InChIKey is LUVMTCCVBHMAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-5-6-7-19-15(11-18)14-10-16-13(8-12(2)21-16)9-17(14)20-3/h9-10,12,15,19H,6-8,11,18H2,1-3H3.
What are the key properties of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine?
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine has a molecular weight of 288.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine is sourced from PubChem (CID 116643404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).