methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate

C15H20ClNO2 — CID 77101422

IUPACmethyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(C)Cc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C15H20ClNO2/c1-4-13(15(18)19-3)9-10-17(2)11-12-5-7-14(16)8-6-12/h5-9H,4,10-11H2,1-3H3
InChIKeyBERSNNGXUSFNMU-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.28
Rot. Bonds6

About methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate

methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate (PubChem CID 77101422) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate
PubChem CID77101422
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namemethyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(C)Cc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C15H20ClNO2/c1-4-13(15(18)19-3)9-10-17(2)11-12-5-7-14(16)8-6-12/h5-9H,4,10-11H2,1-3H3
InChIKeyBERSNNGXUSFNMU-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77075841
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate
CID 77101546
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
CID 10799648
[(4-chlorophenyl)methyl-methylamino]methanol
CID 115229095
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate
CID 77100887
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
CID 12529177

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate (CID 77101422) is methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate is CCC(=CCN(C)Cc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate?
The InChIKey is BERSNNGXUSFNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-4-13(15(18)19-3)9-10-17(2)11-12-5-7-14(16)8-6-12/h5-9H,4,10-11H2,1-3H3.
What are the key properties of methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate?
methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate has a molecular weight of 281.78 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 77101422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).