N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine

C17H15NO2 — CID 2996924

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine
SMILESC(#Cc1ccccc1)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO2/c1-2-5-14(6-3-1)7-4-10-18-12-15-8-9-16-17(11-15)20-13-19-16/h1-3,5-6,8-9,11,18H,10,12-13H2
InChIKeyQHRPUMISCUNQQY-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.56
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine (PubChem CID 2996924) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine
PubChem CID2996924
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine
SMILESC(#Cc1ccccc1)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO2/c1-2-5-14(6-3-1)7-4-10-18-12-15-8-9-16-17(11-15)20-13-19-16/h1-3,5-6,8-9,11,18H,10,12-13H2
InChIKeyQHRPUMISCUNQQY-UHFFFAOYSA-N
XLogP2.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine (CID 2996924) is N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine is C(#Cc1ccccc1)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine?
The InChIKey is QHRPUMISCUNQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-2-5-14(6-3-1)7-4-10-18-12-15-8-9-16-17(11-15)20-13-19-16/h1-3,5-6,8-9,11,18H,10,12-13H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine has a molecular weight of 265.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 2996924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).