[3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide

C16H32BrNO2 — CID 173326419

IUPAC[3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OCCC(CC)(CCCC)CCNC
InChIInChI=1S/C16H31NO2.BrH/c1-6-8-9-16(7-2,10-12-17-5)11-13-19-15(18)14(3)4;/h17H,3,6-13H2,1-2,4-5H3;1H
InChIKeyLNOPUMRWQRSNRE-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.27
Rot. Bonds11

About [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide

[3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide (PubChem CID 173326419) has the molecular formula C16H32BrNO2 and a molecular weight of 350.34 g/mol. Its IUPAC name is [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide.

Molecular Properties

Compound Name[3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide
PubChem CID173326419
Molecular FormulaC16H32BrNO2
Molecular Weight350.34 g/mol
Exact Mass349.16
IUPAC Name[3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OCCC(CC)(CCCC)CCNC
InChIInChI=1S/C16H31NO2.BrH/c1-6-8-9-16(7-2,10-12-17-5)11-13-19-15(18)14(3)4;/h17H,3,6-13H2,1-2,4-5H3;1H
InChIKeyLNOPUMRWQRSNRE-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.27
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

butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
[4-(hexadecylamino)-4-methylpentyl] 2-methylprop-2-enoate;hydrobromide
CID 89314505
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate
CID 89314536
4-(2-methylheptadecan-2-ylamino)butyl 2-methylprop-2-enoate;hydrobromide
CID 89314501

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide?
The IUPAC name of [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide (CID 173326419) is [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide.
What is the SMILES notation for [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide?
The canonical SMILES for [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide is Br.C=C(C)C(=O)OCCC(CC)(CCCC)CCNC.
What is the InChIKey of [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide?
The InChIKey is LNOPUMRWQRSNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2.BrH/c1-6-8-9-16(7-2,10-12-17-5)11-13-19-15(18)14(3)4;/h17H,3,6-13H2,1-2,4-5H3;1H.
What are the key properties of [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide?
[3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide has a molecular weight of 350.34 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide is sourced from PubChem (CID 173326419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).