2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid

C24H27NO2 — CID 67287923

IUPAC2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid
SMILESCCc1c(CCCN[C@H](C)c2cccc3ccccc23)cccc1C(=O)O
InChIInChI=1S/C24H27NO2/c1-3-20-18(10-7-15-23(20)24(26)27)12-8-16-25-17(2)21-14-6-11-19-9-4-5-13-22(19)21/h4-7,9-11,13-15,17,25H,3,8,12,16H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyWWUNGRGRUUMMRD-QGZVFWFLSA-N
MW361.49 g/mol
LogP5.38
Rot. Bonds8

About 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid

2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid (PubChem CID 67287923) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid
PubChem CID67287923
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid
SMILESCCc1c(CCCN[C@H](C)c2cccc3ccccc23)cccc1C(=O)O
InChIInChI=1S/C24H27NO2/c1-3-20-18(10-7-15-23(20)24(26)27)12-8-16-25-17(2)21-14-6-11-19-9-4-5-13-22(19)21/h4-7,9-11,13-15,17,25H,3,8,12,16H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyWWUNGRGRUUMMRD-QGZVFWFLSA-N
XLogP5.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
CID 54480749
N-(1-naphthalen-1-ylethyl)-3-phenylpropan-1-amine;hydrochloride
CID 175678820
2-ethyl-3-(3-hydroxypropyl)benzoic acid
CID 54146728
3-[[(1S)-1-naphthalen-1-ylethyl]amino]propan-1-ol
CID 28714573
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid
CID 87552764
3-chloro-N-(1-naphthalen-1-ylethyl)propan-1-amine
CID 175208166
2-[[(1S)-1-naphthalen-1-ylethyl]amino]-N-(3-phenylpropyl)acetamide
CID 9397422
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
N',N'-diethyl-N-(1-naphthalen-1-ylethyl)propane-1,3-diamine
CID 43102399
2-methyl-5-(1-naphthalen-1-ylethylamino)pentan-1-ol
CID 103905431
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid?
The IUPAC name of 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid (CID 67287923) is 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid.
What is the SMILES notation for 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid?
The canonical SMILES for 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid is CCc1c(CCCN[C@H](C)c2cccc3ccccc23)cccc1C(=O)O.
What is the InChIKey of 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid?
The InChIKey is WWUNGRGRUUMMRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-20-18(10-7-15-23(20)24(26)27)12-8-16-25-17(2)21-14-6-11-19-9-4-5-13-22(19)21/h4-7,9-11,13-15,17,25H,3,8,12,16H2,1-2H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid?
2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid has a molecular weight of 361.49 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid is sourced from PubChem (CID 67287923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).