ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate

C14H18BrNO2 — CID 103257333

IUPACethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
SMILESC=C(CN[C@H](C)c1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C14H18BrNO2/c1-4-18-14(17)10(2)9-16-11(3)12-6-5-7-13(15)8-12/h5-8,11,16H,2,4,9H2,1,3H3/t11-/m1/s1
InChIKeyDNRYLNKQBFTCMZ-LLVKDONJSA-N
MW312.21 g/mol
LogP3.22
Rot. Bonds6

About ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate

ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate (PubChem CID 103257333) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
PubChem CID103257333
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nameethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
SMILESC=C(CN[C@H](C)c1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C14H18BrNO2/c1-4-18-14(17)10(2)9-16-11(3)12-6-5-7-13(15)8-12/h5-8,11,16H,2,4,9H2,1,3H3/t11-/m1/s1
InChIKeyDNRYLNKQBFTCMZ-LLVKDONJSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.22
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

ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate
CID 103258974
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroprop-2-en-1-amine
CID 81382108
2-[1-(3-bromophenyl)ethylamino]-N-ethylacetamide
CID 43566934
ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
CID 103257818
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride
CID 172883091
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 81382464
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate (CID 103257333) is ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate is C=C(CN[C@H](C)c1cccc(Br)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate?
The InChIKey is DNRYLNKQBFTCMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-4-18-14(17)10(2)9-16-11(3)12-6-5-7-13(15)8-12/h5-8,11,16H,2,4,9H2,1,3H3/t11-/m1/s1.
What are the key properties of ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate?
ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate has a molecular weight of 312.21 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 103257333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).