3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid

C15H23NO3 — CID 122031553

IUPAC3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
SMILESCCCCC(COC)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO3/c1-3-4-8-14(11-19-2)16-10-12-6-5-7-13(9-12)15(17)18/h5-7,9,14,16H,3-4,8,10-11H2,1-2H3,(H,17,18)
InChIKeyDIDWCDVRJGZFNJ-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.68
Rot. Bonds9

About 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid

3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid (PubChem CID 122031553) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
PubChem CID122031553
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
SMILESCCCCC(COC)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO3/c1-3-4-8-14(11-19-2)16-10-12-6-5-7-13(9-12)15(17)18/h5-7,9,14,16H,3-4,8,10-11H2,1-2H3,(H,17,18)
InChIKeyDIDWCDVRJGZFNJ-UHFFFAOYSA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid (CID 122031553) is 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid is CCCCC(COC)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid?
The InChIKey is DIDWCDVRJGZFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-4-8-14(11-19-2)16-10-12-6-5-7-13(9-12)15(17)18/h5-7,9,14,16H,3-4,8,10-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid?
3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 122031553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).