[chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate

C14H18ClNO2 — CID 69273162

IUPAC[chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate
SMILESCC(C)=C(CCN)C(=O)OC(Cl)c1ccccc1
InChIInChI=1S/C14H18ClNO2/c1-10(2)12(8-9-16)14(17)18-13(15)11-6-4-3-5-7-11/h3-7,13H,8-9,16H2,1-2H3
InChIKeyZGHWWWAEZLMGDM-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.15
Rot. Bonds5

About [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate

[chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate (PubChem CID 69273162) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate.

Molecular Properties

Compound Name[chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate
PubChem CID69273162
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name[chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate
SMILESCC(C)=C(CCN)C(=O)OC(Cl)c1ccccc1
InChIInChI=1S/C14H18ClNO2/c1-10(2)12(8-9-16)14(17)18-13(15)11-6-4-3-5-7-11/h3-7,13H,8-9,16H2,1-2H3
InChIKeyZGHWWWAEZLMGDM-UHFFFAOYSA-N
XLogP3.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
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-hydroxypropanoate
CID 69060482
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
[chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate
CID 175016372
benzhydryl (2R)-2-chloropropanoate
CID 14524946
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl acetate;hydrazine
CID 122610283
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
CID 177226056
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
CID 139687609
(3-chloro-2-oxo-3-phenylpropyl) acetate
CID 141131130
2-(dimethylamino)ethyl 2-chloro-2-phenylacetate
CID 101188921
(2,2,2-trichloro-1-phenylethyl) 3-hydroxypropanoate
CID 174826449

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate?
The IUPAC name of [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate (CID 69273162) is [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate.
What is the SMILES notation for [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate?
The canonical SMILES for [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate is CC(C)=C(CCN)C(=O)OC(Cl)c1ccccc1.
What is the InChIKey of [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate?
The InChIKey is ZGHWWWAEZLMGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10(2)12(8-9-16)14(17)18-13(15)11-6-4-3-5-7-11/h3-7,13H,8-9,16H2,1-2H3.
What are the key properties of [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate?
[chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate has a molecular weight of 267.76 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate is sourced from PubChem (CID 69273162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).