methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate

C13H17NO3 — CID 79896498

IUPACmethyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate
SMILESCOC(=O)C=CN(C)Cc1ccc(OC)cc1
InChIInChI=1S/C13H17NO3/c1-14(9-8-13(15)17-3)10-11-4-6-12(16-2)7-5-11/h4-9H,10H2,1-3H3
InChIKeyRVBFMTRHABMRGR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.81
Rot. Bonds5

About methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate

methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate (PubChem CID 79896498) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate
PubChem CID79896498
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate
SMILESCOC(=O)C=CN(C)Cc1ccc(OC)cc1
InChIInChI=1S/C13H17NO3/c1-14(9-8-13(15)17-3)10-11-4-6-12(16-2)7-5-11/h4-9H,10H2,1-3H3
InChIKeyRVBFMTRHABMRGR-UHFFFAOYSA-N
XLogP1.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]prop-2-enoate
CID 101441426
N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
(4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid
CID 67461546
1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79396292
3-[2-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86988400
methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate
CID 11119512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate (CID 79896498) is methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate is COC(=O)C=CN(C)Cc1ccc(OC)cc1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate?
The InChIKey is RVBFMTRHABMRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(9-8-13(15)17-3)10-11-4-6-12(16-2)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate?
methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate is sourced from PubChem (CID 79896498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).