1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine

C17H27NO2 — CID 114984422

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine
SMILESCCOCCCC(CC1OCCc2ccccc21)NC
InChIInChI=1S/C17H27NO2/c1-3-19-11-6-8-15(18-2)13-17-16-9-5-4-7-14(16)10-12-20-17/h4-5,7,9,15,17-18H,3,6,8,10-13H2,1-2H3
InChIKeyGZECXTPRHWHTNA-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.10
Rot. Bonds8

About 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine

1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine (PubChem CID 114984422) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine
PubChem CID114984422
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine
SMILESCCOCCCC(CC1OCCc2ccccc21)NC
InChIInChI=1S/C17H27NO2/c1-3-19-11-6-8-15(18-2)13-17-16-9-5-4-7-14(16)10-12-20-17/h4-5,7,9,15,17-18H,3,6,8,10-13H2,1-2H3
InChIKeyGZECXTPRHWHTNA-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135069
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132060
1-(3,4-dihydro-1H-isochromen-1-yl)-5-methoxypentan-2-amine
CID 65091802
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methoxy-N-methylpentan-2-amine
CID 116715381
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
[1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-yl]hydrazine
CID 114985281
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]hydrazine
CID 114985326
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-ethylfuran-2-yl)-N-methylethanamine
CID 114983746
1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxy-N-ethylethanamine
CID 105165027
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylpentan-2-yl]hydrazine
CID 114984660
2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
CID 114984444

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine (CID 114984422) is 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine is CCOCCCC(CC1OCCc2ccccc21)NC.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine?
The InChIKey is GZECXTPRHWHTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-19-11-6-8-15(18-2)13-17-16-9-5-4-7-14(16)10-12-20-17/h4-5,7,9,15,17-18H,3,6,8,10-13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine?
1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine is sourced from PubChem (CID 114984422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).