N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine

C16H17NO2 — CID 146368895

IUPACN-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCc1cc2c(cc1C#C)OC(C)(C)O2
InChIInChI=1S/C16H17NO2/c1-5-8-17-9-7-13-11-15-14(10-12(13)6-2)18-16(3,4)19-15/h1-2,10-11,17H,7-9H2,3-4H3
InChIKeyNWWHRTDYERIQQU-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.94
Rot. Bonds4

About N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine

N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine (PubChem CID 146368895) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine
PubChem CID146368895
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC NameN-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCc1cc2c(cc1C#C)OC(C)(C)O2
InChIInChI=1S/C16H17NO2/c1-5-8-17-9-7-13-11-15-14(10-12(13)6-2)18-16(3,4)19-15/h1-2,10-11,17H,7-9H2,3-4H3
InChIKeyNWWHRTDYERIQQU-UHFFFAOYSA-N
XLogP1.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.94
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-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine (CID 146368895) is N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine is C#CCNCCc1cc2c(cc1C#C)OC(C)(C)O2.
What is the InChIKey of N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine?
The InChIKey is NWWHRTDYERIQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-5-8-17-9-7-13-11-15-14(10-12(13)6-2)18-16(3,4)19-15/h1-2,10-11,17H,7-9H2,3-4H3.
What are the key properties of N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine?
N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine has a molecular weight of 255.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 146368895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).