methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate

C16H23NO2 — CID 79337977

IUPACmethyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C)CNCC(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)10-17-11-13(3)9-14-5-7-15(8-6-14)16(18)19-4/h5-9,12,17H,10-11H2,1-4H3
InChIKeyNFRDFBWFELAKCX-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.12
Rot. Bonds6

About methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate

methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate (PubChem CID 79337977) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate
PubChem CID79337977
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C)CNCC(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)10-17-11-13(3)9-14-5-7-15(8-6-14)16(18)19-4/h5-9,12,17H,10-11H2,1-4H3
InChIKeyNFRDFBWFELAKCX-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79338398
methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
CID 79335128
2-methyl-N-(2-methylpropyl)-3-pyridin-4-ylprop-2-en-1-amine
CID 79340967
3-(3,4-difluorophenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337268
methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate
CID 79335156
3-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79338174
1-[[(Z)-3-(4-methoxyphenyl)-2-methylprop-2-enyl]amino]-3-methylbutan-2-ol
CID 109396219
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
2-[(4-methoxyphenyl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79339393
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
1-(4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94258475

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate (CID 79337977) is methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(C=C(C)CNCC(C)C)cc1.
What is the InChIKey of methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate?
The InChIKey is NFRDFBWFELAKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)10-17-11-13(3)9-14-5-7-15(8-6-14)16(18)19-4/h5-9,12,17H,10-11H2,1-4H3.
What are the key properties of methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate?
methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate has a molecular weight of 261.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 79337977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).