N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine

C15H19NO3 — CID 62311524

IUPACN-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
SMILESCC#CCOc1cc2c(cc1CNC(C)C)OCO2
InChIInChI=1S/C15H19NO3/c1-4-5-6-17-13-8-15-14(18-10-19-15)7-12(13)9-16-11(2)3/h7-8,11,16H,6,9-10H2,1-3H3
InChIKeyUUPCYUHNANASSN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.32
Rot. Bonds5

About N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine

N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine (PubChem CID 62311524) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
PubChem CID62311524
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC NameN-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
SMILESCC#CCOc1cc2c(cc1CNC(C)C)OCO2
InChIInChI=1S/C15H19NO3/c1-4-5-6-17-13-8-15-14(18-10-19-15)7-12(13)9-16-11(2)3/h7-8,11,16H,6,9-10H2,1-3H3
InChIKeyUUPCYUHNANASSN-UHFFFAOYSA-N
XLogP2.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
CID 62310320
N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine
CID 106436887
N-[[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methyl]propan-2-amine
CID 63557537
N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine
CID 55057886
N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 104804790
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099
N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine
CID 107687869
3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 76939182
N-[[2-(1,3-benzodioxol-5-yloxy)phenyl]methyl]propan-2-amine
CID 43282411
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63059599

Frequently Asked Questions

What is the IUPAC name of N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine?
The IUPAC name of N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine (CID 62311524) is N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine is CC#CCOc1cc2c(cc1CNC(C)C)OCO2.
What is the InChIKey of N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine?
The InChIKey is UUPCYUHNANASSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-6-17-13-8-15-14(18-10-19-15)7-12(13)9-16-11(2)3/h7-8,11,16H,6,9-10H2,1-3H3.
What are the key properties of N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine?
N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine has a molecular weight of 261.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine is sourced from PubChem (CID 62311524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).