N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine

C15H17NO2 — CID 146368995

IUPACN-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCc1cc(OC)c(OC)cc1C#C
InChIInChI=1S/C15H17NO2/c1-5-8-16-9-7-13-11-15(18-4)14(17-3)10-12(13)6-2/h1-2,10-11,16H,7-9H2,3-4H3
InChIKeyHYKQYWWYINXBED-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.45
Rot. Bonds6

About N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine

N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine (PubChem CID 146368995) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine
PubChem CID146368995
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC NameN-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCc1cc(OC)c(OC)cc1C#C
InChIInChI=1S/C15H17NO2/c1-5-8-16-9-7-13-11-15(18-4)14(17-3)10-12(13)6-2/h1-2,10-11,16H,7-9H2,3-4H3
InChIKeyHYKQYWWYINXBED-UHFFFAOYSA-N
XLogP1.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.45
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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Related Compounds

N-[2-(6-ethynyl-2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]prop-2-yn-1-amine
CID 146368895
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine
CID 146368998
N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide
CID 53343006
[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228309
N-ethyl-2-(2-ethyl-4,5-dimethoxyphenyl)ethanamine
CID 143866494
2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
CID 76967015
3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol
CID 146368679
N-(2-naphthalen-1-ylethyl)prop-2-yn-1-amine
CID 87606018
N'-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227195
2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine
CID 146368634
N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine
CID 112722414
2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
CID 101334421

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine (CID 146368995) is N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine is C#CCNCCc1cc(OC)c(OC)cc1C#C.
What is the InChIKey of N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine?
The InChIKey is HYKQYWWYINXBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-5-8-16-9-7-13-11-15(18-4)14(17-3)10-12(13)6-2/h1-2,10-11,16H,7-9H2,3-4H3.
What are the key properties of N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine?
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine has a molecular weight of 243.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 146368995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).