1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine

C16H25NO4 — CID 103271091

IUPAC1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
SMILESCCOCC(NCc1cc(OC)c2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H25NO4/c1-5-19-9-13(11(2)3)17-8-12-6-14(18-4)16-15(7-12)20-10-21-16/h6-7,11,13,17H,5,8-10H2,1-4H3
InChIKeyBQHQNOYKEHMEAF-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.57
Rot. Bonds8

About 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine

1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine (PubChem CID 103271091) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
PubChem CID103271091
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
SMILESCCOCC(NCc1cc(OC)c2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H25NO4/c1-5-19-9-13(11(2)3)17-8-12-6-14(18-4)16-15(7-12)20-10-21-16/h6-7,11,13,17H,5,8-10H2,1-4H3
InChIKeyBQHQNOYKEHMEAF-UHFFFAOYSA-N
XLogP2.57
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 115614634
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886609
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271022
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271178
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115623172
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine (CID 103271091) is 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine is CCOCC(NCc1cc(OC)c2c(c1)OCO2)C(C)C.
What is the InChIKey of 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine?
The InChIKey is BQHQNOYKEHMEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-19-9-13(11(2)3)17-8-12-6-14(18-4)16-15(7-12)20-10-21-16/h6-7,11,13,17H,5,8-10H2,1-4H3.
What are the key properties of 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine?
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine has a molecular weight of 295.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 103271091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).