4-[(4-cyclopentylbutylamino)methyl]benzoic acid

C17H25NO2 — CID 122031644

IUPAC4-[(4-cyclopentylbutylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCCC2CCCC2)cc1
InChIInChI=1S/C17H25NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-4-3-7-14-5-1-2-6-14/h8-11,14,18H,1-7,12-13H2,(H,19,20)
InChIKeyDSJGTIFVQNBVLO-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.83
Rot. Bonds8

About 4-[(4-cyclopentylbutylamino)methyl]benzoic acid

4-[(4-cyclopentylbutylamino)methyl]benzoic acid (PubChem CID 122031644) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[(4-cyclopentylbutylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopentylbutylamino)methyl]benzoic acid
PubChem CID122031644
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[(4-cyclopentylbutylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCCC2CCCC2)cc1
InChIInChI=1S/C17H25NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-4-3-7-14-5-1-2-6-14/h8-11,14,18H,1-7,12-13H2,(H,19,20)
InChIKeyDSJGTIFVQNBVLO-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.83
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-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
N-benzyl-4-cyclopropylbutan-1-amine
CID 165438994
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid
CID 79394418
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122031828
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentylbutylamino)methyl]benzoic acid?
The IUPAC name of 4-[(4-cyclopentylbutylamino)methyl]benzoic acid (CID 122031644) is 4-[(4-cyclopentylbutylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyclopentylbutylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(4-cyclopentylbutylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCCCC2CCCC2)cc1.
What is the InChIKey of 4-[(4-cyclopentylbutylamino)methyl]benzoic acid?
The InChIKey is DSJGTIFVQNBVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-4-3-7-14-5-1-2-6-14/h8-11,14,18H,1-7,12-13H2,(H,19,20).
What are the key properties of 4-[(4-cyclopentylbutylamino)methyl]benzoic acid?
4-[(4-cyclopentylbutylamino)methyl]benzoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopentylbutylamino)methyl]benzoic acid is sourced from PubChem (CID 122031644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).