(1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate

C13H20N2O — CID 131878290

IUPAC(1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate
SMILESCC(C)/C([O-])=N/[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C13H20N2O/c1-11(2)13(16)14-15(3,4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKeyCQSFVYOANDYOLM-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.59
Rot. Bonds4

About (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate

(1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate (PubChem CID 131878290) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate.

Molecular Properties

Compound Name(1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate
PubChem CID131878290
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate
SMILESCC(C)/C([O-])=N/[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C13H20N2O/c1-11(2)13(16)14-15(3,4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKeyCQSFVYOANDYOLM-UHFFFAOYSA-N
XLogP1.59
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

benzyl(trimethyl)azanium;propanoate
CID 87903949
benzyl(trimethyl)azanium;but-2-enoate
CID 172775638
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
benzyl-methyl-di(propan-2-yl)azanium hydroxide
CID 87910500
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid
CID 87375820
(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)
CID 175591945
N-benzyl-N-hydroxybut-3-en-2-amine oxide
CID 10083540
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
benzyl-tert-butyl-dimethylazanium;propan-2-ol
CID 174436471
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate?
The IUPAC name of (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate (CID 131878290) is (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate.
What is the SMILES notation for (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate?
The canonical SMILES for (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate is CC(C)/C([O-])=N/[N+](C)(C)Cc1ccccc1.
What is the InChIKey of (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate?
The InChIKey is CQSFVYOANDYOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11(2)13(16)14-15(3,4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3.
What are the key properties of (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate?
(1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate has a molecular weight of 220.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate is sourced from PubChem (CID 131878290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).