octan-4-yl 2-(methylamino)benzoate

C16H25NO2 — CID 141292157

IUPACoctan-4-yl 2-(methylamino)benzoate
SMILESCCCCC(CCC)OC(=O)c1ccccc1NC
InChIInChI=1S/C16H25NO2/c1-4-6-10-13(9-5-2)19-16(18)14-11-7-8-12-15(14)17-3/h7-8,11-13,17H,4-6,9-10H2,1-3H3
InChIKeyHSFJIYAGOXMJNK-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.24
Rot. Bonds8

About octan-4-yl 2-(methylamino)benzoate

octan-4-yl 2-(methylamino)benzoate (PubChem CID 141292157) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is octan-4-yl 2-(methylamino)benzoate.

Molecular Properties

Compound Nameoctan-4-yl 2-(methylamino)benzoate
PubChem CID141292157
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameoctan-4-yl 2-(methylamino)benzoate
SMILESCCCCC(CCC)OC(=O)c1ccccc1NC
InChIInChI=1S/C16H25NO2/c1-4-6-10-13(9-5-2)19-16(18)14-11-7-8-12-15(14)17-3/h7-8,11-13,17H,4-6,9-10H2,1-3H3
InChIKeyHSFJIYAGOXMJNK-UHFFFAOYSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
CID 6423648
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
tetradecan-4-yl 2-chlorobenzoate
CID 531605
tetradecan-5-yl 2-methylbenzoate
CID 531583
tetradecan-4-yl 2-methoxybenzoate
CID 531550
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
pentadecan-5-yl 2-methoxybenzoate
CID 531554
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656

Frequently Asked Questions

What is the IUPAC name of octan-4-yl 2-(methylamino)benzoate?
The IUPAC name of octan-4-yl 2-(methylamino)benzoate (CID 141292157) is octan-4-yl 2-(methylamino)benzoate.
What is the SMILES notation for octan-4-yl 2-(methylamino)benzoate?
The canonical SMILES for octan-4-yl 2-(methylamino)benzoate is CCCCC(CCC)OC(=O)c1ccccc1NC.
What is the InChIKey of octan-4-yl 2-(methylamino)benzoate?
The InChIKey is HSFJIYAGOXMJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-6-10-13(9-5-2)19-16(18)14-11-7-8-12-15(14)17-3/h7-8,11-13,17H,4-6,9-10H2,1-3H3.
What are the key properties of octan-4-yl 2-(methylamino)benzoate?
octan-4-yl 2-(methylamino)benzoate has a molecular weight of 263.38 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-yl 2-(methylamino)benzoate is sourced from PubChem (CID 141292157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).