[chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate

C15H28ClNO6 — CID 175016372

IUPAC[chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate
SMILESCC(=CCCN(C)C)C(=O)OC(Cl)c1ccccc1.O.O.O.O
InChIInChI=1S/C15H20ClNO2.4H2O/c1-12(8-7-11-17(2)3)15(18)19-14(16)13-9-5-4-6-10-13;;;;/h4-6,8-10,14H,7,11H2,1-3H3;4*1H2
InChIKeyDJVDFGZRGBKFIE-UHFFFAOYSA-N
MW353.84 g/mol
LogP0.07
Rot. Bonds6

About [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate

[chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate (PubChem CID 175016372) has the molecular formula C15H28ClNO6 and a molecular weight of 353.84 g/mol. Its IUPAC name is [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate.

Molecular Properties

Compound Name[chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate
PubChem CID175016372
Molecular FormulaC15H28ClNO6
Molecular Weight353.84 g/mol
Exact Mass353.16
IUPAC Name[chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate
SMILESCC(=CCCN(C)C)C(=O)OC(Cl)c1ccccc1.O.O.O.O
InChIInChI=1S/C15H20ClNO2.4H2O/c1-12(8-7-11-17(2)3)15(18)19-14(16)13-9-5-4-6-10-13;;;;/h4-6,8-10,14H,7,11H2,1-3H3;4*1H2
InChIKeyDJVDFGZRGBKFIE-UHFFFAOYSA-N
XLogP0.07
TPSA155.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate
CID 69273162
(dipropylamino) 5-(dimethylamino)-2-methylpent-2-enoate
CID 174759101
2-(dimethylamino)ethyl 2-chloro-2-phenylacetate
CID 101188921
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
[chloro(phenyl)methyl] 2-hydroxypropanoate
CID 69060482
chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide
CID 162054583
2-methyl-5-(N-phenylanilino)pent-2-enoic acid
CID 56984186
[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
CID 87981709
2-(dimethylamino)ethyl 2-hydroxy-2-phenylacetate
CID 23617342
2-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-phenylacetamide
CID 62640904
N-[2-(dimethylamino)ethoxy-phenylmethyl]acetamide
CID 154248035
benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate
CID 174740181

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate?
The IUPAC name of [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate (CID 175016372) is [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate.
What is the SMILES notation for [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate?
The canonical SMILES for [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate is CC(=CCCN(C)C)C(=O)OC(Cl)c1ccccc1.O.O.O.O.
What is the InChIKey of [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate?
The InChIKey is DJVDFGZRGBKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2.4H2O/c1-12(8-7-11-17(2)3)15(18)19-14(16)13-9-5-4-6-10-13;;;;/h4-6,8-10,14H,7,11H2,1-3H3;4*1H2.
What are the key properties of [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate?
[chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate has a molecular weight of 353.84 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate is sourced from PubChem (CID 175016372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).