5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol

C15H23NO4 — CID 103859589

IUPAC5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
SMILESCOc1cc(CNCCCC(C)CO)cc2c1OCO2
InChIInChI=1S/C15H23NO4/c1-11(9-17)4-3-5-16-8-12-6-13(18-2)15-14(7-12)19-10-20-15/h6-7,11,16-17H,3-5,8-10H2,1-2H3
InChIKeyQLWCVCDNUORDDA-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.92
Rot. Bonds8

About 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol

5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol (PubChem CID 103859589) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
PubChem CID103859589
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
SMILESCOc1cc(CNCCCC(C)CO)cc2c1OCO2
InChIInChI=1S/C15H23NO4/c1-11(9-17)4-3-5-16-8-12-6-13(18-2)15-14(7-12)19-10-20-15/h6-7,11,16-17H,3-5,8-10H2,1-2H3
InChIKeyQLWCVCDNUORDDA-UHFFFAOYSA-N
XLogP1.92
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
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]propane-1,3-diamine
CID 134686709
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
3-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]pentan-1-ol
CID 115689768
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115745067
5-[(3,5-dimethoxyphenyl)methylamino]-2-methylpentan-1-ol
CID 103859647
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-methylbutan-2-amine
CID 113218807
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592070

Frequently Asked Questions

What is the IUPAC name of 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol?
The IUPAC name of 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol (CID 103859589) is 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol is COc1cc(CNCCCC(C)CO)cc2c1OCO2.
What is the InChIKey of 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol?
The InChIKey is QLWCVCDNUORDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(9-17)4-3-5-16-8-12-6-13(18-2)15-14(7-12)19-10-20-15/h6-7,11,16-17H,3-5,8-10H2,1-2H3.
What are the key properties of 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol?
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol has a molecular weight of 281.35 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol is sourced from PubChem (CID 103859589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).