1-(benzylamino)ethyl prop-2-enoate;hydrobromide

C12H16BrNO2 — CID 175525359

IUPAC1-(benzylamino)ethyl prop-2-enoate;hydrobromide
SMILESBr.C=CC(=O)OC(C)NCc1ccccc1
InChIInChI=1S/C12H15NO2.BrH/c1-3-12(14)15-10(2)13-9-11-7-5-4-6-8-11;/h3-8,10,13H,1,9H2,2H3;1H
InChIKeyNJGWLIOUCBTVIF-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.43
Rot. Bonds5

About 1-(benzylamino)ethyl prop-2-enoate;hydrobromide

1-(benzylamino)ethyl prop-2-enoate;hydrobromide (PubChem CID 175525359) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(benzylamino)ethyl prop-2-enoate;hydrobromide.

Molecular Properties

Compound Name1-(benzylamino)ethyl prop-2-enoate;hydrobromide
PubChem CID175525359
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name1-(benzylamino)ethyl prop-2-enoate;hydrobromide
SMILESBr.C=CC(=O)OC(C)NCc1ccccc1
InChIInChI=1S/C12H15NO2.BrH/c1-3-12(14)15-10(2)13-9-11-7-5-4-6-8-11;/h3-8,10,13H,1,9H2,2H3;1H
InChIKeyNJGWLIOUCBTVIF-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.43
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

(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
(1-chloro-3-phenylpropyl) prop-2-enoate
CID 174849887
1-phenylethyl prop-2-enoate
CID 175321764
1-(benzylamino)ethyl hydrogen sulfite
CID 57130013
but-3-en-2-yl N-benzylcarbamate
CID 130012657
1-(2,2-dimethylpropylamino)ethyl prop-2-enoate
CID 22901740
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
CID 3022823
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate
CID 100926536
1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
CID 54311286
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)ethyl prop-2-enoate;hydrobromide?
The IUPAC name of 1-(benzylamino)ethyl prop-2-enoate;hydrobromide (CID 175525359) is 1-(benzylamino)ethyl prop-2-enoate;hydrobromide.
What is the SMILES notation for 1-(benzylamino)ethyl prop-2-enoate;hydrobromide?
The canonical SMILES for 1-(benzylamino)ethyl prop-2-enoate;hydrobromide is Br.C=CC(=O)OC(C)NCc1ccccc1.
What is the InChIKey of 1-(benzylamino)ethyl prop-2-enoate;hydrobromide?
The InChIKey is NJGWLIOUCBTVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.BrH/c1-3-12(14)15-10(2)13-9-11-7-5-4-6-8-11;/h3-8,10,13H,1,9H2,2H3;1H.
What are the key properties of 1-(benzylamino)ethyl prop-2-enoate;hydrobromide?
1-(benzylamino)ethyl prop-2-enoate;hydrobromide has a molecular weight of 286.17 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)ethyl prop-2-enoate;hydrobromide is sourced from PubChem (CID 175525359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).