4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid

C15H23NO4 — CID 171891079

IUPAC4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid
SMILESCNCCC(O)C(O)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-16-10-9-13(17)15(20)12-7-5-11(6-8-12)3-2-4-14(18)19/h5-8,13,15-17,20H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyMVESLYCVIAZKAR-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.10
Rot. Bonds9

About 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid

4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid (PubChem CID 171891079) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid
PubChem CID171891079
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid
SMILESCNCCC(O)C(O)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-16-10-9-13(17)15(20)12-7-5-11(6-8-12)3-2-4-14(18)19/h5-8,13,15-17,20H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyMVESLYCVIAZKAR-UHFFFAOYSA-N
XLogP1.10
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890551
4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
CID 171862895
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
N-[3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butyl]acetamide
CID 171882991
2-amino-1-(4-butylphenyl)-4-(methylamino)butan-1-ol
CID 83921763
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
4-[4-(1-aminopropan-2-yl)phenyl]butanoic acid
CID 57275186
benzyl N-[4-(4-butylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888676
3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
CID 170832678
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351
3-(methylamino)-1-(4-propylphenyl)propan-1-ol
CID 112509803
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid (CID 171891079) is 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid is CNCCC(O)C(O)c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid?
The InChIKey is MVESLYCVIAZKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-16-10-9-13(17)15(20)12-7-5-11(6-8-12)3-2-4-14(18)19/h5-8,13,15-17,20H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid?
4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid is sourced from PubChem (CID 171891079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).