(Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid

C14H18BrNO2 — CID 103257361

IUPAC(Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CN[C@@H](C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-3-11(14(17)18)7-8-16-10(2)12-5-4-6-13(15)9-12/h4-7,9-10,16H,3,8H2,1-2H3,(H,17,18)/b11-7-/t10-/m0/s1
InChIKeyJALYMAOVMGZCFK-QBQSQJOESA-N
MW312.21 g/mol
LogP3.52
Rot. Bonds6

About (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid

(Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid (PubChem CID 103257361) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
PubChem CID103257361
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CN[C@@H](C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-3-11(14(17)18)7-8-16-10(2)12-5-4-6-13(15)9-12/h4-7,9-10,16H,3,8H2,1-2H3,(H,17,18)/b11-7-/t10-/m0/s1
InChIKeyJALYMAOVMGZCFK-QBQSQJOESA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103257200
(E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine
CID 107899131
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
(Z)-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103260195
(E)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-chloroprop-2-en-1-amine
CID 107900148
2-[1-(3-bromophenyl)ethylamino]-N-ethylacetamide
CID 43566934
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
(Z)-4-[1-(3-acetamidophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240394
(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine
CID 81430984
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid (CID 103257361) is (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid is CC/C(=C/CN[C@@H](C)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid?
The InChIKey is JALYMAOVMGZCFK-QBQSQJOESA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-11(14(17)18)7-8-16-10(2)12-5-4-6-13(15)9-12/h4-7,9-10,16H,3,8H2,1-2H3,(H,17,18)/b11-7-/t10-/m0/s1.
What are the key properties of (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid?
(Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid has a molecular weight of 312.21 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103257361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).