(2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate

C16H23NO2 — CID 69412555

IUPAC(2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H23NO2/c1-12(2)15(18)19-11-14(16(3,4)5)17-13-9-7-6-8-10-13/h6-10,14,17H,1,11H2,2-5H3
InChIKeyGGCYTSUMXCKGNS-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.63
Rot. Bonds5

About (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate

(2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate (PubChem CID 69412555) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate
PubChem CID69412555
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H23NO2/c1-12(2)15(18)19-11-14(16(3,4)5)17-13-9-7-6-8-10-13/h6-10,14,17H,1,11H2,2-5H3
InChIKeyGGCYTSUMXCKGNS-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 154035424
3-anilino-4,4-dimethyl-1-phenylpentan-1-one
CID 23635304
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 69079493
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
CID 154273531
[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
CID 89196005
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-anilino-3,3-dimethylbutanamide
CID 61324562
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656

Frequently Asked Questions

What is the IUPAC name of (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate?
The IUPAC name of (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate (CID 69412555) is (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(Nc1ccccc1)C(C)(C)C.
What is the InChIKey of (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate?
The InChIKey is GGCYTSUMXCKGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)15(18)19-11-14(16(3,4)5)17-13-9-7-6-8-10-13/h6-10,14,17H,1,11H2,2-5H3.
What are the key properties of (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate?
(2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate has a molecular weight of 261.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-3,3-dimethylbutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 69412555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).