2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine

C16H17NO3 — CID 146368687

IUPAC2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine
SMILESC#CCOC(CN)c1cc(C#C)c2c(c1)OC(C)(C)O2
InChIInChI=1S/C16H17NO3/c1-5-7-18-14(10-17)12-8-11(6-2)15-13(9-12)19-16(3,4)20-15/h1-2,8-9,14H,7,10,17H2,3-4H3
InChIKeyPHLWHNGFLWVDNS-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.82
Rot. Bonds4

About 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine

2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine (PubChem CID 146368687) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine.

Molecular Properties

Compound Name2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine
PubChem CID146368687
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine
SMILESC#CCOC(CN)c1cc(C#C)c2c(c1)OC(C)(C)O2
InChIInChI=1S/C16H17NO3/c1-5-7-18-14(10-17)12-8-11(6-2)15-13(9-12)19-16(3,4)20-15/h1-2,8-9,14H,7,10,17H2,3-4H3
InChIKeyPHLWHNGFLWVDNS-UHFFFAOYSA-N
XLogP1.82
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine?
The IUPAC name of 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine (CID 146368687) is 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine.
What is the SMILES notation for 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine?
The canonical SMILES for 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine is C#CCOC(CN)c1cc(C#C)c2c(c1)OC(C)(C)O2.
What is the InChIKey of 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine?
The InChIKey is PHLWHNGFLWVDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-5-7-18-14(10-17)12-8-11(6-2)15-13(9-12)19-16(3,4)20-15/h1-2,8-9,14H,7,10,17H2,3-4H3.
What are the key properties of 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine?
2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine has a molecular weight of 271.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-prop-2-ynoxyethanamine is sourced from PubChem (CID 146368687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).