2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate

C20H39NO2 — CID 89314536

IUPAC2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(C)(C)CCCCCCCCCCC
InChIInChI=1S/C20H39NO2/c1-6-7-8-9-10-11-12-13-14-15-20(4,5)21-16-17-23-19(22)18(2)3/h21H,2,6-17H2,1,3-5H3
InChIKeyNTUBSJAHBXFNCD-UHFFFAOYSA-N
MW325.54 g/mol
LogP5.39
Rot. Bonds15

About 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate

2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate (PubChem CID 89314536) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate
PubChem CID89314536
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(C)(C)CCCCCCCCCCC
InChIInChI=1S/C20H39NO2/c1-6-7-8-9-10-11-12-13-14-15-20(4,5)21-16-17-23-19(22)18(2)3/h21H,2,6-17H2,1,3-5H3
InChIKeyNTUBSJAHBXFNCD-UHFFFAOYSA-N
XLogP5.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylheptadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 89314479
4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide
CID 89314501
[4-(hexadecylamino)-4-methylpentyl] 2-methylprop-2-enoate;hydrobromide
CID 89314505
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate (CID 89314536) is 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(C)(C)CCCCCCCCCCC.
What is the InChIKey of 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is NTUBSJAHBXFNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-6-7-8-9-10-11-12-13-14-15-20(4,5)21-16-17-23-19(22)18(2)3/h21H,2,6-17H2,1,3-5H3.
What are the key properties of 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate?
2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 325.54 g/mol, XLogP of 5.39, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89314536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).