N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine

C15H23NO3 — CID 55011771

IUPACN-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
SMILESCCCCOc1cc2c(cc1CNCCC)OCO2
InChIInChI=1S/C15H23NO3/c1-3-5-7-17-13-9-15-14(18-11-19-15)8-12(13)10-16-6-4-2/h8-9,16H,3-7,10-11H2,1-2H3
InChIKeyNYZXIBAZEGYBBI-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.09
Rot. Bonds8

About N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine

N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine (PubChem CID 55011771) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
PubChem CID55011771
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC NameN-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
SMILESCCCCOc1cc2c(cc1CNCCC)OCO2
InChIInChI=1S/C15H23NO3/c1-3-5-7-17-13-9-15-14(18-11-19-15)8-12(13)10-16-6-4-2/h8-9,16H,3-7,10-11H2,1-2H3
InChIKeyNYZXIBAZEGYBBI-UHFFFAOYSA-N
XLogP3.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 113473346
N-ethyl-3-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 62326560
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63059599
N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine
CID 63061031
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501

Frequently Asked Questions

What is the IUPAC name of N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine (CID 55011771) is N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine is CCCCOc1cc2c(cc1CNCCC)OCO2.
What is the InChIKey of N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine?
The InChIKey is NYZXIBAZEGYBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-5-7-17-13-9-15-14(18-11-19-15)8-12(13)10-16-6-4-2/h8-9,16H,3-7,10-11H2,1-2H3.
What are the key properties of N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine?
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine has a molecular weight of 265.35 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 55011771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).