4-(12-methyltridecylamino)benzoic acid

C21H35NO2 — CID 21057297

IUPAC4-(12-methyltridecylamino)benzoic acid
SMILESCC(C)CCCCCCCCCCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H35NO2/c1-18(2)12-10-8-6-4-3-5-7-9-11-17-22-20-15-13-19(14-16-20)21(23)24/h13-16,18,22H,3-12,17H2,1-2H3,(H,23,24)
InChIKeyAXWQHYQNVMJYGH-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.35
Rot. Bonds14

About 4-(12-methyltridecylamino)benzoic acid

4-(12-methyltridecylamino)benzoic acid (PubChem CID 21057297) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 4-(12-methyltridecylamino)benzoic acid.

Molecular Properties

Compound Name4-(12-methyltridecylamino)benzoic acid
PubChem CID21057297
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name4-(12-methyltridecylamino)benzoic acid
SMILESCC(C)CCCCCCCCCCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H35NO2/c1-18(2)12-10-8-6-4-3-5-7-9-11-17-22-20-15-13-19(14-16-20)21(23)24/h13-16,18,22H,3-12,17H2,1-2H3,(H,23,24)
InChIKeyAXWQHYQNVMJYGH-UHFFFAOYSA-N
XLogP6.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpentylamino)benzoic acid
CID 63003341
acetyl 4-(15-methylhexadecylamino)benzoate
CID 21318768
3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile
CID 21318869
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
CID 54443563
[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate
CID 57066994
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868
3,5-difluoro-4-(7-methyloctylamino)benzoic acid
CID 107815542
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414

Frequently Asked Questions

What is the IUPAC name of 4-(12-methyltridecylamino)benzoic acid?
The IUPAC name of 4-(12-methyltridecylamino)benzoic acid (CID 21057297) is 4-(12-methyltridecylamino)benzoic acid.
What is the SMILES notation for 4-(12-methyltridecylamino)benzoic acid?
The canonical SMILES for 4-(12-methyltridecylamino)benzoic acid is CC(C)CCCCCCCCCCCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(12-methyltridecylamino)benzoic acid?
The InChIKey is AXWQHYQNVMJYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-18(2)12-10-8-6-4-3-5-7-9-11-17-22-20-15-13-19(14-16-20)21(23)24/h13-16,18,22H,3-12,17H2,1-2H3,(H,23,24).
What are the key properties of 4-(12-methyltridecylamino)benzoic acid?
4-(12-methyltridecylamino)benzoic acid has a molecular weight of 333.52 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-methyltridecylamino)benzoic acid is sourced from PubChem (CID 21057297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).