methyl 2-(oct-1-enylamino)benzoate

C16H23NO2 — CID 175447057

IUPACmethyl 2-(oct-1-enylamino)benzoate
SMILESCCCCCCC=CNc1ccccc1C(=O)OC
InChIInChI=1S/C16H23NO2/c1-3-4-5-6-7-10-13-17-15-12-9-8-11-14(15)16(18)19-2/h8-13,17H,3-7H2,1-2H3
InChIKeyRFFUHLFYQKZESX-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.37
Rot. Bonds8

About methyl 2-(oct-1-enylamino)benzoate

methyl 2-(oct-1-enylamino)benzoate (PubChem CID 175447057) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-(oct-1-enylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(oct-1-enylamino)benzoate
PubChem CID175447057
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2-(oct-1-enylamino)benzoate
SMILESCCCCCCC=CNc1ccccc1C(=O)OC
InChIInChI=1S/C16H23NO2/c1-3-4-5-6-7-10-13-17-15-12-9-8-11-14(15)16(18)19-2/h8-13,17H,3-7H2,1-2H3
InChIKeyRFFUHLFYQKZESX-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
methyl 2-dec-3-en-3-ylbenzoate
CID 175099325
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
3-(dodec-1-enylamino)-2-methylphenol
CID 141397249
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
methyl 2-(2-methyldecylamino)benzoate
CID 3023984
methyl 2-oct-3-en-3-ylbenzoate
CID 175466914
2-(octadec-9-enylamino)benzoic acid
CID 54408716
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362

Frequently Asked Questions

What is the IUPAC name of methyl 2-(oct-1-enylamino)benzoate?
The IUPAC name of methyl 2-(oct-1-enylamino)benzoate (CID 175447057) is methyl 2-(oct-1-enylamino)benzoate.
What is the SMILES notation for methyl 2-(oct-1-enylamino)benzoate?
The canonical SMILES for methyl 2-(oct-1-enylamino)benzoate is CCCCCCC=CNc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(oct-1-enylamino)benzoate?
The InChIKey is RFFUHLFYQKZESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-4-5-6-7-10-13-17-15-12-9-8-11-14(15)16(18)19-2/h8-13,17H,3-7H2,1-2H3.
What are the key properties of methyl 2-(oct-1-enylamino)benzoate?
methyl 2-(oct-1-enylamino)benzoate has a molecular weight of 261.37 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oct-1-enylamino)benzoate is sourced from PubChem (CID 175447057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).