2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine

C16H25NO4 — CID 61170870

IUPAC2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
SMILESCCCCOCCNCc1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C16H25NO4/c1-3-4-6-19-7-5-17-12-13-10-14(18-2)16-15(11-13)20-8-9-21-16/h10-11,17H,3-9,12H2,1-2H3
InChIKeyHJJBKXCTLCDNAC-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.37
Rot. Bonds9

About 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine

2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine (PubChem CID 61170870) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
PubChem CID61170870
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
SMILESCCCCOCCNCc1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C16H25NO4/c1-3-4-6-19-7-5-17-12-13-10-14(18-2)16-15(11-13)20-8-9-21-16/h10-11,17H,3-9,12H2,1-2H3
InChIKeyHJJBKXCTLCDNAC-UHFFFAOYSA-N
XLogP2.37
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
CID 60692548
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115581098
1-cyclobutyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60790517
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine
CID 115635519
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604427
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine
CID 113342021
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The IUPAC name of 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine (CID 61170870) is 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine is CCCCOCCNCc1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The InChIKey is HJJBKXCTLCDNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-4-6-19-7-5-17-12-13-10-14(18-2)16-15(11-13)20-8-9-21-16/h10-11,17H,3-9,12H2,1-2H3.
What are the key properties of 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine has a molecular weight of 295.38 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine is sourced from PubChem (CID 61170870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).