ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine

C19H31NO4 — CID 143720768

IUPACethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine
SMILESCC.CCCNC.COc1cc2c(cc1C#CCCCO)OCO2
InChIInChI=1S/C13H14O4.C4H11N.C2H6/c1-15-11-8-13-12(16-9-17-13)7-10(11)5-3-2-4-6-14;1-3-4-5-2;1-2/h7-8,14H,2,4,6,9H2,1H3;5H,3-4H2,1-2H3;1-2H3
InChIKeyBXJHHILUBXHAPZ-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.19
Rot. Bonds5

About ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine

ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine (PubChem CID 143720768) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine.

Molecular Properties

Compound Nameethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine
PubChem CID143720768
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nameethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine
SMILESCC.CCCNC.COc1cc2c(cc1C#CCCCO)OCO2
InChIInChI=1S/C13H14O4.C4H11N.C2H6/c1-15-11-8-13-12(16-9-17-13)7-10(11)5-3-2-4-6-14;1-3-4-5-2;1-2/h7-8,14H,2,4,6,9H2,1H3;5H,3-4H2,1-2H3;1-2H3
InChIKeyBXJHHILUBXHAPZ-UHFFFAOYSA-N
XLogP3.19
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine with MolForge

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Related Compounds

1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone
CID 134884648
5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457210
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole
CID 170457212
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
3-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117328430
4-hex-1-ynyl-3-methoxybenzoic acid
CID 68567849
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
[6-(3-trimethylsilylprop-1-ynyl)-1,3-benzodioxol-5-yl]methanol
CID 166442917

Frequently Asked Questions

What is the IUPAC name of ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine?
The IUPAC name of ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine (CID 143720768) is ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine.
What is the SMILES notation for ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine?
The canonical SMILES for ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine is CC.CCCNC.COc1cc2c(cc1C#CCCCO)OCO2.
What is the InChIKey of ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine?
The InChIKey is BXJHHILUBXHAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4.C4H11N.C2H6/c1-15-11-8-13-12(16-9-17-13)7-10(11)5-3-2-4-6-14;1-3-4-5-2;1-2/h7-8,14H,2,4,6,9H2,1H3;5H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine?
ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine has a molecular weight of 337.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine is sourced from PubChem (CID 143720768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).