4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid

C17H28N2O2 — CID 81273545

IUPAC4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid
SMILESCCN(CC)CCCC(C)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C17H28N2O2/c1-5-19(6-2)11-7-8-14(4)18-15-9-10-16(17(20)21)13(3)12-15/h9-10,12,14,18H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyRIWLBBLROKXYAN-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.62
Rot. Bonds9

About 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid

4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid (PubChem CID 81273545) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid
PubChem CID81273545
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid
SMILESCCN(CC)CCCC(C)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C17H28N2O2/c1-5-19(6-2)11-7-8-14(4)18-15-9-10-16(17(20)21)13(3)12-15/h9-10,12,14,18H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyRIWLBBLROKXYAN-UHFFFAOYSA-N
XLogP3.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
CID 114895437
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 107282200
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
N-[4-(butan-2-ylamino)-2-methylphenyl]acetamide
CID 43672867
N-[2-methyl-4-(nonan-2-ylamino)phenyl]acetamide
CID 43672857
2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid
CID 100820173

Frequently Asked Questions

What is the IUPAC name of 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid (CID 81273545) is 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid is CCN(CC)CCCC(C)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid?
The InChIKey is RIWLBBLROKXYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-19(6-2)11-7-8-14(4)18-15-9-10-16(17(20)21)13(3)12-15/h9-10,12,14,18H,5-8,11H2,1-4H3,(H,20,21).
What are the key properties of 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid?
4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid has a molecular weight of 292.42 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid is sourced from PubChem (CID 81273545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).