benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride

C15H22ClNO2 — CID 21149760

IUPACbenzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride
SMILESC=CC(=O)OCC(C)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H22NO2.ClH/c1-5-15(17)18-12-13(2)16(3,4)11-14-9-7-6-8-10-14;/h5-10,13H,1,11-12H2,2-4H3;1H/q+1;/p-1
InChIKeyDWNMRHBGZATFST-UHFFFAOYSA-M
MW283.80 g/mol
LogP-0.62
Rot. Bonds6

About benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride

benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride (PubChem CID 21149760) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride
PubChem CID21149760
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Namebenzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride
SMILESC=CC(=O)OCC(C)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H22NO2.ClH/c1-5-15(17)18-12-13(2)16(3,4)11-14-9-7-6-8-10-14;/h5-10,13H,1,11-12H2,2-4H3;1H/q+1;/p-1
InChIKeyDWNMRHBGZATFST-UHFFFAOYSA-M
XLogP-0.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride?
The IUPAC name of benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride (CID 21149760) is benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride.
What is the SMILES notation for benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride?
The canonical SMILES for benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride is C=CC(=O)OCC(C)[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride?
The InChIKey is DWNMRHBGZATFST-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22NO2.ClH/c1-5-15(17)18-12-13(2)16(3,4)11-14-9-7-6-8-10-14;/h5-10,13H,1,11-12H2,2-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride?
benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride has a molecular weight of 283.80 g/mol, XLogP of -0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium chloride is sourced from PubChem (CID 21149760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).