ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate

C19H37BrN2O2 — CID 164901392

IUPACethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate
SMILESC.CC.CC.CCC/C(C(=O)OC)=C(\N)c1ccc(Br)cc1.CN
InChIInChI=1S/C13H16BrNO2.2C2H6.CH5N.CH4/c1-3-4-11(13(16)17-2)12(15)9-5-7-10(14)8-6-9;3*1-2;/h5-8H,3-4,15H2,1-2H3;2*1-2H3;2H2,1H3;1H4/b12-11+;;;;
InChIKeyRVDREAQQMLILOC-MOSUJMLHSA-N
MW405.42 g/mol
LogP5.36
Rot. Bonds4

About ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate

ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate (PubChem CID 164901392) has the molecular formula C19H37BrN2O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate.

Molecular Properties

Compound Nameethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate
PubChem CID164901392
Molecular FormulaC19H37BrN2O2
Molecular Weight405.42 g/mol
Exact Mass404.20
IUPAC Nameethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate
SMILESC.CC.CC.CCC/C(C(=O)OC)=C(\N)c1ccc(Br)cc1.CN
InChIInChI=1S/C13H16BrNO2.2C2H6.CH5N.CH4/c1-3-4-11(13(16)17-2)12(15)9-5-7-10(14)8-6-9;3*1-2;/h5-8H,3-4,15H2,1-2H3;2*1-2H3;2H2,1H3;1H4/b12-11+;;;;
InChIKeyRVDREAQQMLILOC-MOSUJMLHSA-N
XLogP5.36
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
CID 102211494
ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate
CID 15945890
methyl 3-amino-2-ethylhex-2-enoate
CID 174974827
1-(4-bromophenyl)ethanone;butane
CID 69403420
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
4-bromo-N-(2-methoxyethoxy)benzamide
CID 79676789
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
CID 176538753
CID 156594935
CID 156594935
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate?
The IUPAC name of ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate (CID 164901392) is ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate.
What is the SMILES notation for ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate?
The canonical SMILES for ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate is C.CC.CC.CCC/C(C(=O)OC)=C(\N)c1ccc(Br)cc1.CN.
What is the InChIKey of ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate?
The InChIKey is RVDREAQQMLILOC-MOSUJMLHSA-N. The full InChI is InChI=1S/C13H16BrNO2.2C2H6.CH5N.CH4/c1-3-4-11(13(16)17-2)12(15)9-5-7-10(14)8-6-9;3*1-2;/h5-8H,3-4,15H2,1-2H3;2*1-2H3;2H2,1H3;1H4/b12-11+;;;;.
What are the key properties of ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate?
ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate has a molecular weight of 405.42 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate is sourced from PubChem (CID 164901392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).