2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium

C12H16NO+ — CID 8636354

IUPAC2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium
SMILESC#CC[NH2+]CCc1ccc(OC)cc1
InChIInChI=1S/C12H15NO/c1-3-9-13-10-8-11-4-6-12(14-2)7-5-11/h1,4-7,13H,8-10H2,2H3/p+1
InChIKeyPAMDWZWCCSPMNV-UHFFFAOYSA-O
MW190.27 g/mol
LogP0.43
Rot. Bonds5

About 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium

2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium (PubChem CID 8636354) has the molecular formula C12H16NO+ and a molecular weight of 190.27 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium
PubChem CID8636354
Molecular FormulaC12H16NO+
Molecular Weight190.27 g/mol
Exact Mass190.12
IUPAC Name2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium
SMILESC#CC[NH2+]CCc1ccc(OC)cc1
InChIInChI=1S/C12H15NO/c1-3-9-13-10-8-11-4-6-12(14-2)7-5-11/h1,4-7,13H,8-10H2,2H3/p+1
InChIKeyPAMDWZWCCSPMNV-UHFFFAOYSA-O
XLogP0.43
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-methoxy-4-prop-2-ynylbenzene
CID 10773115
N,N-bis[(4-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 170552008
ethane;1-methoxy-4-propylbenzene
CID 142085762
1-(4-methoxyphenyl)oct-7-yn-3-ol
CID 115831828
1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013
6-(4-methoxyphenyl)hex-1-yn-3-amine;hydrochloride
CID 86602816
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-[(4-propylphenyl)methyl]benzene
CID 67608407
ethanamine;1-methoxy-4-propylbenzene
CID 19382800
N-ethyl-N-[2-(4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 174383768
(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid
CID 56602163
1-methoxy-4-[(4-methoxyphenyl)methyltellanylmethyl]benzene;dihydrobromide
CID 88746382

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium?
The IUPAC name of 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium (CID 8636354) is 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium is C#CC[NH2+]CCc1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium?
The InChIKey is PAMDWZWCCSPMNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NO/c1-3-9-13-10-8-11-4-6-12(14-2)7-5-11/h1,4-7,13H,8-10H2,2H3/p+1.
What are the key properties of 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium?
2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium has a molecular weight of 190.27 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl-prop-2-ynylazanium is sourced from PubChem (CID 8636354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).