4-(4-methylpentylamino)benzoic acid

C13H19NO2 — CID 63003341

IUPAC4-(4-methylpentylamino)benzoic acid
SMILESCC(C)CCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-10(2)4-3-9-14-12-7-5-11(6-8-12)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyIJWKCZCUWIPWFI-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.23
Rot. Bonds6

About 4-(4-methylpentylamino)benzoic acid

4-(4-methylpentylamino)benzoic acid (PubChem CID 63003341) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(4-methylpentylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpentylamino)benzoic acid
PubChem CID63003341
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-(4-methylpentylamino)benzoic acid
SMILESCC(C)CCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-10(2)4-3-9-14-12-7-5-11(6-8-12)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyIJWKCZCUWIPWFI-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.23
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-(12-methyltridecylamino)benzoic acid
CID 21057297
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
4-(3,3-difluoropropylamino)benzoic acid
CID 84680878
6-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63002439
acetyl 4-(15-methylhexadecylamino)benzoate
CID 21318768
4-(4-methoxybutylamino)benzoic acid
CID 62232205
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile
CID 21318869
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentylamino)benzoic acid?
The IUPAC name of 4-(4-methylpentylamino)benzoic acid (CID 63003341) is 4-(4-methylpentylamino)benzoic acid.
What is the SMILES notation for 4-(4-methylpentylamino)benzoic acid?
The canonical SMILES for 4-(4-methylpentylamino)benzoic acid is CC(C)CCCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-methylpentylamino)benzoic acid?
The InChIKey is IJWKCZCUWIPWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)4-3-9-14-12-7-5-11(6-8-12)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-methylpentylamino)benzoic acid?
4-(4-methylpentylamino)benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentylamino)benzoic acid is sourced from PubChem (CID 63003341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).