ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate

C15H20BrNO2 — CID 104656019

IUPACethyl 2-(2-bromoanilino)-2-methylhex-5-enoate
SMILESC=CCCC(C)(Nc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C15H20BrNO2/c1-4-6-11-15(3,14(18)19-5-2)17-13-10-8-7-9-12(13)16/h4,7-10,17H,1,5-6,11H2,2-3H3
InChIKeyHKWBEPNPDWLLJC-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.15
Rot. Bonds7

About ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate

ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate (PubChem CID 104656019) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl 2-(2-bromoanilino)-2-methylhex-5-enoate
PubChem CID104656019
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nameethyl 2-(2-bromoanilino)-2-methylhex-5-enoate
SMILESC=CCCC(C)(Nc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C15H20BrNO2/c1-4-6-11-15(3,14(18)19-5-2)17-13-10-8-7-9-12(13)16/h4,7-10,17H,1,5-6,11H2,2-3H3
InChIKeyHKWBEPNPDWLLJC-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoanilino)-2-methylbutanamide
CID 61006238
2-(2-bromoanilino)-2-methylbutanoic acid
CID 60994535
methyl 2-methyl-2-(4-methylanilino)hex-5-enoate
CID 113437919
ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
CID 104656044
ethyl 3-methoxy-2-(2-methoxyanilino)-2-methylpropanoate
CID 62536843
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate
CID 10500974
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
CID 106675965
2-(2-bromoanilino)-6,6,6-trifluoro-2-methylhexanamide
CID 116535475
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate?
The IUPAC name of ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate (CID 104656019) is ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate.
What is the SMILES notation for ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate?
The canonical SMILES for ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate is C=CCCC(C)(Nc1ccccc1Br)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate?
The InChIKey is HKWBEPNPDWLLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-4-6-11-15(3,14(18)19-5-2)17-13-10-8-7-9-12(13)16/h4,7-10,17H,1,5-6,11H2,2-3H3.
What are the key properties of ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate?
ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate has a molecular weight of 326.23 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate is sourced from PubChem (CID 104656019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).