1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide

C22H44BrNO2 — CID 175075284

IUPAC1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OC(C)NC(C)(C)CCCCCCCCCCCCC
InChIInChI=1S/C22H43NO2.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-22(5,6)23-20(4)25-21(24)19(2)3;/h20,23H,2,7-18H2,1,3-6H3;1H
InChIKeyWYRYGFHGZCJBRT-UHFFFAOYSA-N
MW434.50 g/mol
LogP7.10
Rot. Bonds16

About 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide

1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide (PubChem CID 175075284) has the molecular formula C22H44BrNO2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide.

Molecular Properties

Compound Name1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide
PubChem CID175075284
Molecular FormulaC22H44BrNO2
Molecular Weight434.50 g/mol
Exact Mass433.26
IUPAC Name1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide
SMILESBr.C=C(C)C(=O)OC(C)NC(C)(C)CCCCCCCCCCCCC
InChIInChI=1S/C22H43NO2.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-22(5,6)23-20(4)25-21(24)19(2)3;/h20,23H,2,7-18H2,1,3-6H3;1H
InChIKeyWYRYGFHGZCJBRT-UHFFFAOYSA-N
XLogP7.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
1-(1,1-diethoxyethylamino)ethyl 2-methylprop-2-enoate
CID 139878668
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
2-(2-methylheptadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 89314479
1-(2-methylnonan-2-ylamino)ethyl formate
CID 173235532
[4-(hexadecylamino)-4-methylpentyl] 2-methylprop-2-enoate;hydrobromide
CID 89314505
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 166790157
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-tetradecylazanium
CID 175070696
ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide
CID 173017704

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide?
The IUPAC name of 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide (CID 175075284) is 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide.
What is the SMILES notation for 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide?
The canonical SMILES for 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide is Br.C=C(C)C(=O)OC(C)NC(C)(C)CCCCCCCCCCCCC.
What is the InChIKey of 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide?
The InChIKey is WYRYGFHGZCJBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO2.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-22(5,6)23-20(4)25-21(24)19(2)3;/h20,23H,2,7-18H2,1,3-6H3;1H.
What are the key properties of 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide?
1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide has a molecular weight of 434.50 g/mol, XLogP of 7.10, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrobromide is sourced from PubChem (CID 175075284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).