2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone

C20H27NO — CID 82101287

IUPAC2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CNC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C20H27NO/c1-13-3-4-18(5-14(13)2)19(22)12-21-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17,21H,6-12H2,1-2H3
InChIKeyMZJWEOWJLBMOTL-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.04
Rot. Bonds4

About 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone

2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone (PubChem CID 82101287) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone
PubChem CID82101287
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CNC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C20H27NO/c1-13-3-4-18(5-14(13)2)19(22)12-21-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17,21H,6-12H2,1-2H3
InChIKeyMZJWEOWJLBMOTL-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantylamino)-1-phenylethanone
CID 14291475
2-(1-adamantylamino)-1-(3-aminophenyl)ethanone
CID 82258305
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
1-(3,4-dimethylphenyl)-2-(ethylamino)ethanone
CID 82101255
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
2-(1-adamantylamino)-N-(2,3-dimethylphenyl)acetamide
CID 7536722
1-(1-adamantyl)-2-(1-adamantylamino)ethanone
CID 3292373
N-(1-adamantyl)-2-(2,5-dimethylphenyl)acetamide
CID 92682215
CID 140659618
CID 140659618
2-(1-adamantylamino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 7666468
methyl 4-[2-(1-adamantylamino)ethyl]benzoate
CID 155665355
2-(1-adamantylamino)-N-(4-tert-butylphenyl)acetamide
CID 7666269

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone (CID 82101287) is 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CNC23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is MZJWEOWJLBMOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-13-3-4-18(5-14(13)2)19(22)12-21-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17,21H,6-12H2,1-2H3.
What are the key properties of 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone?
2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 297.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 82101287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).