2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol

C17H25NO4 — CID 119052602

IUPAC2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol
SMILESCOc1cc(CN(CC2CCC2)C(C)CO)cc2c1OCO2
InChIInChI=1S/C17H25NO4/c1-12(10-19)18(8-13-4-3-5-13)9-14-6-15(20-2)17-16(7-14)21-11-22-17/h6-7,12-13,19H,3-5,8-11H2,1-2H3
InChIKeyUWWYKKVYFFLPJA-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.41
Rot. Bonds7

About 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol

2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol (PubChem CID 119052602) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol
PubChem CID119052602
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol
SMILESCOc1cc(CN(CC2CCC2)C(C)CO)cc2c1OCO2
InChIInChI=1S/C17H25NO4/c1-12(10-19)18(8-13-4-3-5-13)9-14-6-15(20-2)17-16(7-14)21-11-22-17/h6-7,12-13,19H,3-5,8-11H2,1-2H3
InChIKeyUWWYKKVYFFLPJA-UHFFFAOYSA-N
XLogP2.41
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol?
The IUPAC name of 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol (CID 119052602) is 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol.
What is the SMILES notation for 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol?
The canonical SMILES for 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol is COc1cc(CN(CC2CCC2)C(C)CO)cc2c1OCO2.
What is the InChIKey of 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol?
The InChIKey is UWWYKKVYFFLPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(10-19)18(8-13-4-3-5-13)9-14-6-15(20-2)17-16(7-14)21-11-22-17/h6-7,12-13,19H,3-5,8-11H2,1-2H3.
What are the key properties of 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol?
2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol has a molecular weight of 307.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol is sourced from PubChem (CID 119052602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).