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

C14H18ClNO2 — CID 77075841

IUPACmethyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-11(14(17)18-3)8-9-16(2)10-12-4-6-13(15)7-5-12/h4-8H,9-10H2,1-3H3
InChIKeyKSZABMCCKZRXKE-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.89
Rot. Bonds5

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

methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate (PubChem CID 77075841) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate
PubChem CID77075841
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-11(14(17)18-3)8-9-16(2)10-12-4-6-13(15)7-5-12/h4-8H,9-10H2,1-3H3
InChIKeyKSZABMCCKZRXKE-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.89
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-ethylbut-2-enoate
CID 77101422
methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77074178
(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-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
CID 77074027
2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
CID 12529177
N'-acetyl-2-[(4-chlorophenyl)methyl-methylamino]acetohydrazide
CID 8540470
[(4-chlorophenyl)methyl-methylamino]methanol
CID 115229095
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 66453591
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate (CID 77075841) is methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCN(C)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate?
The InChIKey is KSZABMCCKZRXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-11(14(17)18-3)8-9-16(2)10-12-4-6-13(15)7-5-12/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate?
methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate has a molecular weight of 267.76 g/mol, XLogP of 2.89, 5 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-methylbut-2-enoate is sourced from PubChem (CID 77075841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).