2-amino-3-decylbenzoic acid

C17H27NO2 — CID 118902812

IUPAC2-amino-3-decylbenzoic acid
SMILESCCCCCCCCCCc1cccc(C(=O)O)c1N
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15(16(14)18)17(19)20/h10,12-13H,2-9,11,18H2,1H3,(H,19,20)
InChIKeyIBRUCDQXRDXYKE-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.65
Rot. Bonds10

About 2-amino-3-decylbenzoic acid

2-amino-3-decylbenzoic acid (PubChem CID 118902812) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-amino-3-decylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-decylbenzoic acid
PubChem CID118902812
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-amino-3-decylbenzoic acid
SMILESCCCCCCCCCCc1cccc(C(=O)O)c1N
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15(16(14)18)17(19)20/h10,12-13H,2-9,11,18H2,1H3,(H,19,20)
InChIKeyIBRUCDQXRDXYKE-UHFFFAOYSA-N
XLogP4.65
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate
CID 175761932
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
3-heptyl-2-hydroxybenzoic acid
CID 67845198
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-amino-3-(3-hydroxypropyl)benzoic acid
CID 121470801
potassium 2-carboxy-6-tetradecylphenolate
CID 101311336
calcium 2-carboxy-6-hexadecylphenolate
CID 54724017
2-butyl-6-octylaniline
CID 154074002
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-decylbenzoic acid?
The IUPAC name of 2-amino-3-decylbenzoic acid (CID 118902812) is 2-amino-3-decylbenzoic acid.
What is the SMILES notation for 2-amino-3-decylbenzoic acid?
The canonical SMILES for 2-amino-3-decylbenzoic acid is CCCCCCCCCCc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-decylbenzoic acid?
The InChIKey is IBRUCDQXRDXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15(16(14)18)17(19)20/h10,12-13H,2-9,11,18H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-decylbenzoic acid?
2-amino-3-decylbenzoic acid has a molecular weight of 277.41 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-decylbenzoic acid is sourced from PubChem (CID 118902812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).