(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide

C13H20INO — CID 11325061

IUPAC(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide
SMILESC=CC[N+](C)(C)Cc1ccc(OC)cc1.[I-]
InChIInChI=1S/C13H20NO.HI/c1-5-10-14(2,3)11-12-6-8-13(15-4)9-7-12;/h5-9H,1,10-11H2,2-4H3;1H/q+1;/p-1
InChIKeyBPUHTNVILCJLSF-UHFFFAOYSA-M
MW333.21 g/mol
LogP-0.54
Rot. Bonds5

About (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide

(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide (PubChem CID 11325061) has the molecular formula C13H20INO and a molecular weight of 333.21 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide
PubChem CID11325061
Molecular FormulaC13H20INO
Molecular Weight333.21 g/mol
Exact Mass333.06
IUPAC Name(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide
SMILESC=CC[N+](C)(C)Cc1ccc(OC)cc1.[I-]
InChIInChI=1S/C13H20NO.HI/c1-5-10-14(2,3)11-12-6-8-13(15-4)9-7-12;/h5-9H,1,10-11H2,2-4H3;1H/q+1;/p-1
InChIKeyBPUHTNVILCJLSF-UHFFFAOYSA-M
XLogP-0.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-deuterioprop-2-enyl)-4-methoxybenzene
CID 131851779
2-methoxy-6-prop-2-enylnaphthalene
CID 55253268
N-[(4-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291776
[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 86744146
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
(4-methoxyphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 8636099
1-(4-methoxyphenyl)pent-4-en-2-amine
CID 14608550
N-[(4-methoxyphenyl)methylideneamino]-1-(4-prop-2-enylphenyl)methanimine
CID 54465845
4-(4-methoxyphenyl)-3-methylbut-2-en-1-amine
CID 76997095
[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide
CID 54610948
bis[2-(4-methoxyphenyl)ethyl]phosphinothious acid
CID 57380509
1-(4-methoxyphenyl)hex-5-en-3-ol
CID 73210923

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide?
The IUPAC name of (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide (CID 11325061) is (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide.
What is the SMILES notation for (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide?
The canonical SMILES for (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide is C=CC[N+](C)(C)Cc1ccc(OC)cc1.[I-].
What is the InChIKey of (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide?
The InChIKey is BPUHTNVILCJLSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20NO.HI/c1-5-10-14(2,3)11-12-6-8-13(15-4)9-7-12;/h5-9H,1,10-11H2,2-4H3;1H/q+1;/p-1.
What are the key properties of (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide?
(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide has a molecular weight of 333.21 g/mol, XLogP of -0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide is sourced from PubChem (CID 11325061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).