(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate

C19H29NO3 — CID 174669057

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate
SMILESCOC(C(=O)OC1CC(C)CCC1C(C)C)c1cccc(N)c1
InChIInChI=1S/C19H29NO3/c1-12(2)16-9-8-13(3)10-17(16)23-19(21)18(22-4)14-6-5-7-15(20)11-14/h5-7,11-13,16-18H,8-10,20H2,1-4H3
InChIKeyZGFKDRQMUYIZOC-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.96
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate (PubChem CID 174669057) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate
PubChem CID174669057
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate
SMILESCOC(C(=O)OC1CC(C)CCC1C(C)C)c1cccc(N)c1
InChIInChI=1S/C19H29NO3/c1-12(2)16-9-8-13(3)10-17(16)23-19(21)18(22-4)14-6-5-7-15(20)11-14/h5-7,11-13,16-18H,8-10,20H2,1-4H3
InChIKeyZGFKDRQMUYIZOC-UHFFFAOYSA-N
XLogP3.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate
CID 174351886
1-(3-aminophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol
CID 62268624
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
3-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 80752408
1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate
CID 23789860
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate (CID 174669057) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate is COC(C(=O)OC1CC(C)CCC1C(C)C)c1cccc(N)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate?
The InChIKey is ZGFKDRQMUYIZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12(2)16-9-8-13(3)10-17(16)23-19(21)18(22-4)14-6-5-7-15(20)11-14/h5-7,11-13,16-18H,8-10,20H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate has a molecular weight of 319.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate is sourced from PubChem (CID 174669057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).