(1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium

C12H14NO+ — CID 14271271

IUPAC(1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium
SMILESCOC(C#Cc1ccccc1)=[N+](C)C
InChIInChI=1S/C12H14NO/c1-13(2)12(14-3)10-9-11-7-5-4-6-8-11/h4-8H,1-3H3/q+1
InChIKeyBVVDPWCQROCREZ-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.36
Rot. Bonds

About (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium

(1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium (PubChem CID 14271271) has the molecular formula C12H14NO+ and a molecular weight of 188.25 g/mol. Its IUPAC name is (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium.

Molecular Properties

Compound Name(1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium
PubChem CID14271271
Molecular FormulaC12H14NO+
Molecular Weight188.25 g/mol
Exact Mass188.11
IUPAC Name(1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium
SMILESCOC(C#Cc1ccccc1)=[N+](C)C
InChIInChI=1S/C12H14NO/c1-13(2)12(14-3)10-9-11-7-5-4-6-8-11/h4-8H,1-3H3/q+1
InChIKeyBVVDPWCQROCREZ-UHFFFAOYSA-N
XLogP1.36
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-phenylprop-2-ynamide
CID 916350
N,N-Diethyl-3-phenyl-2-propyn-1-amine
CID 123402
Methyl(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
CID 12284266
N,N-dimethyl-3-phenylprop-2-yn-1-amine
CID 207419
2-Propyn-1-amine, N,N-dimethyl-3-phenyl-, hydrochloride
CID 207418
N,N-diethyl-2-phenylethynamine
CID 640358
(Methoxyethynyl)benzene
CID 21954828
Benzene, [(5-dimethylamino-5-methyl)-hexa-1,3-diynyl]-
CID 3311064
Benzene, (5-dimethylaminopenta-1,3-diynyl)-
CID 171384652
Benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methyl-
CID 171384697
N,N-dimethyl-2-phenylethynamine
CID 11768703
N,N-Dimethyl-3-(p-tolyl)prop-2-yn-1-amine
CID 58923250

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium?
The IUPAC name of (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium (CID 14271271) is (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium.
What is the SMILES notation for (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium?
The canonical SMILES for (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium is COC(C#Cc1ccccc1)=[N+](C)C.
What is the InChIKey of (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium?
The InChIKey is BVVDPWCQROCREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO/c1-13(2)12(14-3)10-9-11-7-5-4-6-8-11/h4-8H,1-3H3/q+1.
What are the key properties of (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium?
(1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium has a molecular weight of 188.25 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-phenylprop-2-ynylidene)-dimethylazanium is sourced from PubChem (CID 14271271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).