ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate

C16H27NO2 — CID 143755056

IUPACethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
SMILESCC.CC.CNc1ccc(/C=C/COC(C)=O)cc1
InChIInChI=1S/C12H15NO2.2C2H6/c1-10(14)15-9-3-4-11-5-7-12(13-2)8-6-11;2*1-2/h3-8,13H,9H2,1-2H3;2*1-2H3/b4-3+;;
InChIKeyPGMVNBSKIBRLBQ-CZEFNJPISA-N
MW265.40 g/mol
LogP4.36
Rot. Bonds4

About ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate

ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate (PubChem CID 143755056) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate.

Molecular Properties

Compound Nameethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
PubChem CID143755056
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
SMILESCC.CC.CNc1ccc(/C=C/COC(C)=O)cc1
InChIInChI=1S/C12H15NO2.2C2H6/c1-10(14)15-9-3-4-11-5-7-12(13-2)8-6-11;2*1-2/h3-8,13H,9H2,1-2H3;2*1-2H3/b4-3+;;
InChIKeyPGMVNBSKIBRLBQ-CZEFNJPISA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
[(E)-3-[4-(2-methylpropyl)phenyl]prop-2-enyl] acetate
CID 118260411
[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
CID 10611366
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
4-[4-(methylamino)phenyl]but-3-en-1-ol
CID 170476280
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate
CID 58654251
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
ethane;formaldehyde;[4-[4-(methylamino)anilino]anilino]oxymethyl acetate
CID 91243178
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652

Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate?
The IUPAC name of ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate (CID 143755056) is ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate.
What is the SMILES notation for ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate?
The canonical SMILES for ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate is CC.CC.CNc1ccc(/C=C/COC(C)=O)cc1.
What is the InChIKey of ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate?
The InChIKey is PGMVNBSKIBRLBQ-CZEFNJPISA-N. The full InChI is InChI=1S/C12H15NO2.2C2H6/c1-10(14)15-9-3-4-11-5-7-12(13-2)8-6-11;2*1-2/h3-8,13H,9H2,1-2H3;2*1-2H3/b4-3+;;.
What are the key properties of ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate?
ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate has a molecular weight of 265.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate is sourced from PubChem (CID 143755056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).