N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium

C9H16ClNOWY — CID 23637831

IUPACN-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium
SMILESC=C(OCC)C([CH2-])(C)N([CH2-])CCl.[W+2].[Y]
InChIInChI=1S/C9H16ClNO.W.Y/c1-6-12-8(2)9(3,4)11(5)7-10;;/h2-3,5-7H2,1,4H3;;/q-2;+2;
InChIKeyNWVXWYDMFGSIBG-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.41
Rot. Bonds5

About N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium

N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium (PubChem CID 23637831) has the molecular formula C9H16ClNOWY and a molecular weight of 462.43 g/mol. Its IUPAC name is N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium.

Molecular Properties

Compound NameN-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium
PubChem CID23637831
Molecular FormulaC9H16ClNOWY
Molecular Weight462.43 g/mol
Exact Mass461.95
IUPAC NameN-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium
SMILESC=C(OCC)C([CH2-])(C)N([CH2-])CCl.[W+2].[Y]
InChIInChI=1S/C9H16ClNO.W.Y/c1-6-12-8(2)9(3,4)11(5)7-10;;/h2-3,5-7H2,1,4H3;;/q-2;+2;
InChIKeyNWVXWYDMFGSIBG-UHFFFAOYSA-N
XLogP2.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine
CID 23599183
CID 23599189
CID 23599189
2-ethoxy-5-ethyl-3,5-dimethyl-3-methylhept-1-ene
CID 123618523
copper(1+);1-ethoxyethenolate
CID 73187688
1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
CID 118144711
1-chloropentane;2-ethoxyprop-1-ene
CID 174939988
nonadecakis(dichloromethane);ethyl acetate
CID 172996515
chlorosulfanium;ethyl acetate
CID 22238075
ethane;2-ethoxy-3-methylbuta-1,3-diene
CID 144636668
2-chloro-3-ethoxybuta-1,3-diene
CID 102247502
(dichloromethane);ethyl acetate
CID 173005314
prop-1-en-2-amine;yttrium
CID 158882655

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium?
The IUPAC name of N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium (CID 23637831) is N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium.
What is the SMILES notation for N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium?
The canonical SMILES for N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium is C=C(OCC)C([CH2-])(C)N([CH2-])CCl.[W+2].[Y].
What is the InChIKey of N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium?
The InChIKey is NWVXWYDMFGSIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO.W.Y/c1-6-12-8(2)9(3,4)11(5)7-10;;/h2-3,5-7H2,1,4H3;;/q-2;+2;.
What are the key properties of N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium?
N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium has a molecular weight of 462.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium is sourced from PubChem (CID 23637831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).