4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine

C14H21NO4 — CID 115608350

IUPAC4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
SMILESCOCCCCNCc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H21NO4/c1-16-6-4-3-5-15-9-11-7-12(17-2)14-13(8-11)18-10-19-14/h7-8,15H,3-6,9-10H2,1-2H3
InChIKeyHNCLRNMZQBYGQO-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.94
Rot. Bonds8

About 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine

4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine (PubChem CID 115608350) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
PubChem CID115608350
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
SMILESCOCCCCNCc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H21NO4/c1-16-6-4-3-5-15-9-11-7-12(17-2)14-13(8-11)18-10-19-14/h7-8,15H,3-6,9-10H2,1-2H3
InChIKeyHNCLRNMZQBYGQO-UHFFFAOYSA-N
XLogP1.94
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.94
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,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
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]-5-methylhexan-1-amine
CID 115644476
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
CID 103859589
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115581098
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592070
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine?
The IUPAC name of 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine (CID 115608350) is 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine?
The canonical SMILES for 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine is COCCCCNCc1cc(OC)c2c(c1)OCO2.
What is the InChIKey of 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine?
The InChIKey is HNCLRNMZQBYGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-16-6-4-3-5-15-9-11-7-12(17-2)14-13(8-11)18-10-19-14/h7-8,15H,3-6,9-10H2,1-2H3.
What are the key properties of 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine?
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine has a molecular weight of 267.32 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 115608350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).