methyl 4-[2-(1-adamantylamino)ethyl]benzoate

C20H27NO2 — CID 155665355

IUPACmethyl 4-[2-(1-adamantylamino)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27NO2/c1-23-19(22)18-4-2-14(3-5-18)6-7-21-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17,21H,6-13H2,1H3
InChIKeySPHZITDFXAIFCM-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-[2-(1-adamantylamino)ethyl]benzoate

methyl 4-[2-(1-adamantylamino)ethyl]benzoate (PubChem CID 155665355) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is methyl 4-[2-(1-adamantylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-adamantylamino)ethyl]benzoate
PubChem CID155665355
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namemethyl 4-[2-(1-adamantylamino)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27NO2/c1-23-19(22)18-4-2-14(3-5-18)6-7-21-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17,21H,6-13H2,1H3
InChIKeySPHZITDFXAIFCM-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine
CID 154689710
methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate
CID 158221564
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[2-(1-ethylcyclopropyl)ethyl]benzoate
CID 134382420
methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
CID 68756324
methyl 4-[2-(2,2-diethoxyethylamino)ethyl]benzoate
CID 22098426
2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101287
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582432
methyl 1-[2-(1-adamantylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 26068946
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-adamantylamino)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(1-adamantylamino)ethyl]benzoate (CID 155665355) is methyl 4-[2-(1-adamantylamino)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-adamantylamino)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(1-adamantylamino)ethyl]benzoate is COC(=O)c1ccc(CCNC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 4-[2-(1-adamantylamino)ethyl]benzoate?
The InChIKey is SPHZITDFXAIFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-23-19(22)18-4-2-14(3-5-18)6-7-21-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17,21H,6-13H2,1H3.
What are the key properties of methyl 4-[2-(1-adamantylamino)ethyl]benzoate?
methyl 4-[2-(1-adamantylamino)ethyl]benzoate has a molecular weight of 313.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-adamantylamino)ethyl]benzoate is sourced from PubChem (CID 155665355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).