methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate

C23H25NO3 — CID 44522670

IUPACmethyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc3ccccc23)cc1
InChIInChI=1S/C23H25NO3/c1-16(14-17-10-12-19(13-11-17)23(26)27-2)24-15-22(25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,16,22,24-25H,14-15H2,1-2H3
InChIKeyRRGGGBBOZHYRRS-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.88
Rot. Bonds7

About methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate

methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate (PubChem CID 44522670) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate
PubChem CID44522670
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc3ccccc23)cc1
InChIInChI=1S/C23H25NO3/c1-16(14-17-10-12-19(13-11-17)23(26)27-2)24-15-22(25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,16,22,24-25H,14-15H2,1-2H3
InChIKeyRRGGGBBOZHYRRS-UHFFFAOYSA-N
XLogP3.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate with MolForge

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Related Compounds

(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-isobutylbiphenyl-4-carboxylic acid
CID 10002049
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24822819
4-((S)-7-((R)-2-(4-chlorophenyl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24949720
4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24950562
Brl 26830A
CID 6438331
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 10092953
(S)-2-Acetylamino-3-naphthalen-2-yl-propionic acid 3,5-dimethyl-benzyl ester
CID 10429546
3-[2-((1R)-1-{(2R)-2-Hydroxy-3-[2-methyl-1-(naphthalen-2-yl)propan-2-ylamino]propoxy}ethyl)phenyl]propionic acid
CID 11408302
N-[2-(4-Carbomethoxy-3-methylphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501351

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate (CID 44522670) is methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate is COC(=O)c1ccc(CC(C)NCC(O)c2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate?
The InChIKey is RRGGGBBOZHYRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-16(14-17-10-12-19(13-11-17)23(26)27-2)24-15-22(25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,16,22,24-25H,14-15H2,1-2H3.
What are the key properties of methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate?
methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate has a molecular weight of 363.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate is sourced from PubChem (CID 44522670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).