2-[2-[heptyl(methyl)amino]ethyl]benzoic acid

C17H27NO2 — CID 104548671

IUPAC2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
SMILESCCCCCCCN(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-9-13-18(2)14-12-15-10-7-8-11-16(15)17(19)20/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H,19,20)
InChIKeyKXFZSCMVXXNIEH-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.83
Rot. Bonds10

About 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid

2-[2-[heptyl(methyl)amino]ethyl]benzoic acid (PubChem CID 104548671) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
PubChem CID104548671
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
SMILESCCCCCCCN(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-9-13-18(2)14-12-15-10-7-8-11-16(15)17(19)20/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H,19,20)
InChIKeyKXFZSCMVXXNIEH-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
azane;2-butylbenzoic acid
CID 174819524
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
decane;phthalic acid
CID 158763790
bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953144
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548913
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
2-[methyl(octyl)amino]benzoic acid
CID 21437831

Frequently Asked Questions

What is the IUPAC name of 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid (CID 104548671) is 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid is CCCCCCCN(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is KXFZSCMVXXNIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-4-5-6-9-13-18(2)14-12-15-10-7-8-11-16(15)17(19)20/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid?
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[heptyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).