4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid

C15H23NO3 — CID 106115605

IUPAC4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid
SMILESCCCC(CCO)CNc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H23NO3/c1-3-4-12(7-8-17)10-16-13-5-6-14(15(18)19)11(2)9-13/h5-6,9,12,16-17H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyFBVCQCMNXXPCRN-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.90
Rot. Bonds8

About 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid

4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid (PubChem CID 106115605) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid
PubChem CID106115605
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid
SMILESCCCC(CCO)CNc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H23NO3/c1-3-4-12(7-8-17)10-16-13-5-6-14(15(18)19)11(2)9-13/h5-6,9,12,16-17H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyFBVCQCMNXXPCRN-UHFFFAOYSA-N
XLogP2.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-amino-3-methylanilino)methyl]hexan-1-ol
CID 114145208
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
N-[2-(2-hydroxyethyl)pentyl]-2,4-dimethylbenzamide
CID 103722758
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
3-chloro-2-[2-(2-hydroxyethyl)pentylamino]pyridine-4-carboxylic acid
CID 114145424
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid (CID 106115605) is 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid is CCCC(CCO)CNc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid?
The InChIKey is FBVCQCMNXXPCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-4-12(7-8-17)10-16-13-5-6-14(15(18)19)11(2)9-13/h5-6,9,12,16-17H,3-4,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid?
4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid is sourced from PubChem (CID 106115605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).