dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride

C13H20ClNO — CID 141122957

IUPACdimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride
SMILESCC=CO[N+](C)(C)C(C)c1ccccc1.[Cl-]
InChIInChI=1S/C13H20NO.ClH/c1-5-11-15-14(3,4)12(2)13-9-7-6-8-10-13;/h5-12H,1-4H3;1H/q+1;/p-1
InChIKeyNFJHGIRKZLSJDX-UHFFFAOYSA-M
MW241.76 g/mol
LogP0.29
Rot. Bonds4

About dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride

dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride (PubChem CID 141122957) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride.

Molecular Properties

Compound Namedimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride
PubChem CID141122957
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Namedimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride
SMILESCC=CO[N+](C)(C)C(C)c1ccccc1.[Cl-]
InChIInChI=1S/C13H20NO.ClH/c1-5-11-15-14(3,4)12(2)13-9-7-6-8-10-13;/h5-12H,1-4H3;1H/q+1;/p-1
InChIKeyNFJHGIRKZLSJDX-UHFFFAOYSA-M
XLogP0.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azane;trimethyl(1-phenylethyl)azanium;chloride
CID 174615232
[(1S)-1-[(E)-prop-1-enoxy]ethyl]benzene
CID 10080688
trimethyl(1-phenylethyl)azanium;hydroiodide
CID 126959602
dimethyl-phenyl-(1-phenylethyl)azanium hydroxide
CID 87491216
[(Z)-pent-3-en-2-yl]benzene
CID 12697650
[(2E,5E)-hepta-2,5-dien-4-yl]benzene
CID 102268055
[(E)-prop-1-enoxy]benzene;zinc;chloride
CID 101206990
dimethyl-(1-phenylethyl)-(2-prop-2-enoyloxyethyl)azanium
CID 23288489
dimethyl-(1-phenylprop-2-enyl)-propan-2-ylazanium chloride
CID 139432999
cumene;ruthenium(2+);dichloride
CID 23094461
1-phenylethoxy-di(propan-2-yl)silane
CID 173140132
2-phenylpropaneselenal
CID 141365712

Frequently Asked Questions

What is the IUPAC name of dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride?
The IUPAC name of dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride (CID 141122957) is dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride.
What is the SMILES notation for dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride?
The canonical SMILES for dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride is CC=CO[N+](C)(C)C(C)c1ccccc1.[Cl-].
What is the InChIKey of dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride?
The InChIKey is NFJHGIRKZLSJDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20NO.ClH/c1-5-11-15-14(3,4)12(2)13-9-7-6-8-10-13;/h5-12H,1-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride?
dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride has a molecular weight of 241.76 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1-phenylethyl)-prop-1-enoxyazanium chloride is sourced from PubChem (CID 141122957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).