2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid

C15H23NO3 — CID 115462188

IUPAC2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid
SMILESCCC(CCO)CNCc1ccccc1CC(=O)O
InChIInChI=1S/C15H23NO3/c1-2-12(7-8-17)10-16-11-14-6-4-3-5-13(14)9-15(18)19/h3-6,12,16-17H,2,7-11H2,1H3,(H,18,19)
InChIKeyFRMQPPDAOHAEPD-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.81
Rot. Bonds9

About 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid

2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid (PubChem CID 115462188) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid
PubChem CID115462188
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid
SMILESCCC(CCO)CNCc1ccccc1CC(=O)O
InChIInChI=1S/C15H23NO3/c1-2-12(7-8-17)10-16-11-14-6-4-3-5-13(14)9-15(18)19/h3-6,12,16-17H,2,7-11H2,1H3,(H,18,19)
InChIKeyFRMQPPDAOHAEPD-UHFFFAOYSA-N
XLogP1.81
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
CID 113495710
2-ethyl-N-[(2-ethylphenyl)methyl]hexan-1-amine
CID 63420299
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
2-[2-[(2-ethoxypropylamino)methyl]phenyl]acetic acid
CID 113477259
4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274567
6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904840
2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid
CID 115461875
2-[(naphthalen-1-ylmethylamino)methyl]butan-1-ol
CID 115250859
4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol
CID 103953592
2-[2-[(2-methylbutylcarbamoylamino)methyl]phenyl]acetic acid
CID 81317582
(2S)-2-amino-N-(2-ethyl-4-hydroxybutyl)-3-phenylpropanamide;hydrochloride
CID 119327618
3-[[[4-(difluoromethyl)phenyl]methylamino]methyl]pentan-1-ol
CID 113328387

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid (CID 115462188) is 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid is CCC(CCO)CNCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid?
The InChIKey is FRMQPPDAOHAEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-12(7-8-17)10-16-11-14-6-4-3-5-13(14)9-15(18)19/h3-6,12,16-17H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid has a molecular weight of 265.35 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 115462188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).