[3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate

C16H23NO2 — CID 82531870

IUPAC[3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1cccc(NCCC(C)C)c1
InChIInChI=1S/C16H23NO2/c1-12(2)8-9-17-14-6-5-7-15(11-14)19-16(18)10-13(3)4/h5-7,10-12,17H,8-9H2,1-4H3
InChIKeySDYGMBHLRCLECN-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.02
Rot. Bonds6

About [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate

[3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate (PubChem CID 82531870) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate
PubChem CID82531870
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1cccc(NCCC(C)C)c1
InChIInChI=1S/C16H23NO2/c1-12(2)8-9-17-14-6-5-7-15(11-14)19-16(18)10-13(3)4/h5-7,10-12,17H,8-9H2,1-4H3
InChIKeySDYGMBHLRCLECN-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methylbutylamino)phenyl] 3-methylbutanoate
CID 82531873
N-(3-methylbutyl)-2-[3-(trifluoromethoxy)anilino]acetamide
CID 61062823
[3-(3-methylbutylamino)phenyl]urea
CID 43744542
2-methyl-N-[3-(3-methylbutylamino)phenyl]propanamide
CID 43725728
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
3-N-(2-aminoethyl)-1-N-(3-methylbutyl)benzene-1,3-diamine
CID 170004129
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-[2-(3-butan-2-yloxyanilino)ethyl]acetamide
CID 107529384
2-(3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 43112828
methyl 2-(3-propan-2-yloxyanilino)acetate
CID 19829935
[4-(3-methylbutylamino)phenyl] 3-methylbutanoate
CID 82531862
2-[3-(2-aminoethylamino)phenoxy]propanoic acid
CID 117097635

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate?
The IUPAC name of [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate (CID 82531870) is [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate?
The canonical SMILES for [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1cccc(NCCC(C)C)c1.
What is the InChIKey of [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate?
The InChIKey is SDYGMBHLRCLECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)8-9-17-14-6-5-7-15(11-14)19-16(18)10-13(3)4/h5-7,10-12,17H,8-9H2,1-4H3.
What are the key properties of [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate?
[3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate has a molecular weight of 261.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 82531870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).