2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine

C16H15NO2 — CID 146368634

IUPAC2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine
SMILESC#CCOc1cc(C#C)c(CCN)cc1OCC#C
InChIInChI=1S/C16H15NO2/c1-4-9-18-15-11-13(6-3)14(7-8-17)12-16(15)19-10-5-2/h1-3,11-12H,7-10,17H2
InChIKeyPBKGYOZKXHENEF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.19
Rot. Bonds6

About 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine

2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine (PubChem CID 146368634) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine
PubChem CID146368634
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine
SMILESC#CCOc1cc(C#C)c(CCN)cc1OCC#C
InChIInChI=1S/C16H15NO2/c1-4-9-18-15-11-13(6-3)14(7-8-17)12-16(15)19-10-5-2/h1-3,11-12H,7-10,17H2
InChIKeyPBKGYOZKXHENEF-UHFFFAOYSA-N
XLogP1.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
CID 76967015
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine
CID 146368995
(2-prop-2-ynoxyphenyl)methanamine;hydrochloride
CID 50988698
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149409
4-chloro-2-prop-2-ynoxyaniline;hydrochloride
CID 72716252
2-[3,4-bis(prop-2-ynoxy)phenyl]-2-prop-2-ynoxyethanamine
CID 146368815
2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride
CID 153401304
2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine
CID 171652322
5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71653531
1-prop-2-ynoxy-2-[6-(2-prop-2-ynoxyphenoxy)hexa-2,4-diynoxy]benzene
CID 11089987
4-methyl-2-prop-2-ynoxyphenol
CID 130032474

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine?
The IUPAC name of 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine (CID 146368634) is 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine?
The canonical SMILES for 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine is C#CCOc1cc(C#C)c(CCN)cc1OCC#C.
What is the InChIKey of 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine?
The InChIKey is PBKGYOZKXHENEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-4-9-18-15-11-13(6-3)14(7-8-17)12-16(15)19-10-5-2/h1-3,11-12H,7-10,17H2.
What are the key properties of 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine?
2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine has a molecular weight of 253.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine is sourced from PubChem (CID 146368634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).