3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid

C21H21NO3 — CID 143793936

IUPAC3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCC(O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H21NO3/c23-20(18-9-8-16-5-1-2-6-17(16)13-18)10-11-22-14-15-4-3-7-19(12-15)21(24)25/h1-9,12-13,20,22-23H,10-11,14H2,(H,24,25)
InChIKeyHAZNLDIFWIULPT-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.75
Rot. Bonds7

About 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid

3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid (PubChem CID 143793936) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid
PubChem CID143793936
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCC(O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H21NO3/c23-20(18-9-8-16-5-1-2-6-17(16)13-18)10-11-22-14-15-4-3-7-19(12-15)21(24)25/h1-9,12-13,20,22-23H,10-11,14H2,(H,24,25)
InChIKeyHAZNLDIFWIULPT-UHFFFAOYSA-N
XLogP3.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
(1R)-2-(benzylamino)-1-naphthalen-2-ylethanol
CID 93383727
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405
(1R)-3-(benzylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 94281330
3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid
CID 122031377
1-naphthalen-2-yl-2-phenylethanol
CID 2793947
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-amino-1-naphthalen-2-ylpropan-1-ol
CID 65184856
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid (CID 143793936) is 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNCCC(O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid?
The InChIKey is HAZNLDIFWIULPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-20(18-9-8-16-5-1-2-6-17(16)13-18)10-11-22-14-15-4-3-7-19(12-15)21(24)25/h1-9,12-13,20,22-23H,10-11,14H2,(H,24,25).
What are the key properties of 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid?
3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 143793936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).