1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate

C16H23NO2 — CID 175588081

IUPAC1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)NC(C)(C)c1ccccc1C
InChIInChI=1S/C16H23NO2/c1-11(2)15(18)19-13(4)17-16(5,6)14-10-8-7-9-12(14)3/h7-10,13,17H,1H2,2-6H3
InChIKeyWYFDZVDXUBHFQV-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.29
Rot. Bonds5

About 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate

1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate (PubChem CID 175588081) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate
PubChem CID175588081
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)NC(C)(C)c1ccccc1C
InChIInChI=1S/C16H23NO2/c1-11(2)15(18)19-13(4)17-16(5,6)14-10-8-7-9-12(14)3/h7-10,13,17H,1H2,2-6H3
InChIKeyWYFDZVDXUBHFQV-UHFFFAOYSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22011551
1-(1,1-diethoxyethylamino)ethyl 2-methylprop-2-enoate
CID 139878668
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene
CID 177153144
1-(N-tert-butylanilino)ethyl 2-methylprop-2-enoate
CID 69412548
(1-benzamido-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 134463310
1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide
CID 175075284
[2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid
CID 66993357
(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
CID 69128181
N-tert-butyl-2-methylprop-2-enamide;(2-methylphenyl) 2-methylprop-2-enoate
CID 160689388
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate (CID 175588081) is 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)NC(C)(C)c1ccccc1C.
What is the InChIKey of 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is WYFDZVDXUBHFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)15(18)19-13(4)17-16(5,6)14-10-8-7-9-12(14)3/h7-10,13,17H,1H2,2-6H3.
What are the key properties of 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate?
1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 261.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)propan-2-ylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175588081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).