ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate

C16H26BrNO2 — CID 156715582

IUPACethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate
SMILESCC.CC.CCOC(=O)/C(N)=C/c1ccc(Br)cc1C
InChIInChI=1S/C12H14BrNO2.2C2H6/c1-3-16-12(15)11(14)7-9-4-5-10(13)6-8(9)2;2*1-2/h4-7H,3,14H2,1-2H3;2*1-2H3/b11-7-;;
InChIKeyMSIQTOQBOAKMMN-FJJKMGSJSA-N
MW344.29 g/mol
LogP4.67
Rot. Bonds3

About ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate

ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate (PubChem CID 156715582) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate
PubChem CID156715582
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Nameethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate
SMILESCC.CC.CCOC(=O)/C(N)=C/c1ccc(Br)cc1C
InChIInChI=1S/C12H14BrNO2.2C2H6/c1-3-16-12(15)11(14)7-9-4-5-10(13)6-8(9)2;2*1-2/h4-7H,3,14H2,1-2H3;2*1-2H3/b11-7-;;
InChIKeyMSIQTOQBOAKMMN-FJJKMGSJSA-N
XLogP4.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 129236384
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
ethane;ethyl (Z)-2-amino-3-(2-methoxyphenyl)prop-2-enoate
CID 142093206
ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
CID 144511366
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
CID 11043669
ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate
CID 163627306
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
CID 87755101
CID 87755101

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate?
The IUPAC name of ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate (CID 156715582) is ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate?
The canonical SMILES for ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate is CC.CC.CCOC(=O)/C(N)=C/c1ccc(Br)cc1C.
What is the InChIKey of ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate?
The InChIKey is MSIQTOQBOAKMMN-FJJKMGSJSA-N. The full InChI is InChI=1S/C12H14BrNO2.2C2H6/c1-3-16-12(15)11(14)7-9-4-5-10(13)6-8(9)2;2*1-2/h4-7H,3,14H2,1-2H3;2*1-2H3/b11-7-;;.
What are the key properties of ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate?
ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate has a molecular weight of 344.29 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 156715582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).