N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine

C9H18ClNO — CID 23599183

IUPACN-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine
SMILESC=C(OCC)C(C)(C)N(C)CCl
InChIInChI=1S/C9H18ClNO/c1-6-12-8(2)9(3,4)11(5)7-10/h2,6-7H2,1,3-5H3
InChIKeyFXOYMJPIJPOGJQ-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.44
Rot. Bonds5

About N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine

N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine (PubChem CID 23599183) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine.

Molecular Properties

Compound NameN-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine
PubChem CID23599183
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine
SMILESC=C(OCC)C(C)(C)N(C)CCl
InChIInChI=1S/C9H18ClNO/c1-6-12-8(2)9(3,4)11(5)7-10/h2,6-7H2,1,3-5H3
InChIKeyFXOYMJPIJPOGJQ-UHFFFAOYSA-N
XLogP2.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 52.44
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': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(chloromethyl)-3-ethoxy-N,2-dimethanidylbut-3-en-2-amine;tungsten(2+);yttrium
CID 23637831
CID 23599189
CID 23599189
ethyl 2-methyl-2-[methyl(2-methylprop-2-enoyl)amino]propanoate
CID 174385530
2-ethoxy-5-ethyl-3,5-dimethyl-3-methylhept-1-ene
CID 123618523
ethyl 2-methyl-2-[methyl(2-methylpropyl)amino]propanoate
CID 115128719
2-chloro-3-ethoxybuta-1,3-diene
CID 102247502
3-ethoxy-2-(4-methylcyclohexyl)but-3-en-2-ol
CID 10242299
ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928
ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate
CID 123675133
ethyl 2-methyl-2-[methyl(4-methylpentyl)amino]propanoate
CID 115128915
ethyl N-(2-chloroethyl)-N-methylcarbamate
CID 12882312
1-chloropentane;2-ethoxyprop-1-ene
CID 174939988

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine?
The IUPAC name of N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine (CID 23599183) is N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine.
What is the SMILES notation for N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine?
The canonical SMILES for N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine is C=C(OCC)C(C)(C)N(C)CCl.
What is the InChIKey of N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine?
The InChIKey is FXOYMJPIJPOGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-6-12-8(2)9(3,4)11(5)7-10/h2,6-7H2,1,3-5H3.
What are the key properties of N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine?
N-(chloromethyl)-3-ethoxy-N,2-dimethylbut-3-en-2-amine has a molecular weight of 191.70 g/mol, XLogP of 2.44, 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-dimethylbut-3-en-2-amine is sourced from PubChem (CID 23599183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).