(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate

C18H27NO2 — CID 61308508

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)Cc2ccccc2N)C1
InChIInChI=1S/C18H27NO2/c1-12(2)15-9-8-13(3)10-17(15)21-18(20)11-14-6-4-5-7-16(14)19/h4-7,12-13,15,17H,8-11,19H2,1-3H3
InChIKeyMXVNXAGZHIFQSK-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.82
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate (PubChem CID 61308508) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
PubChem CID61308508
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)Cc2ccccc2N)C1
InChIInChI=1S/C18H27NO2/c1-12(2)15-9-8-13(3)10-17(15)21-18(20)11-14-6-4-5-7-16(14)19/h4-7,12-13,15,17H,8-11,19H2,1-3H3
InChIKeyMXVNXAGZHIFQSK-UHFFFAOYSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 175673325
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-6-methylbenzoate
CID 63446667
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate (CID 61308508) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate is CC1CCC(C(C)C)C(OC(=O)Cc2ccccc2N)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate?
The InChIKey is MXVNXAGZHIFQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-12(2)15-9-8-13(3)10-17(15)21-18(20)11-14-6-4-5-7-16(14)19/h4-7,12-13,15,17H,8-11,19H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate has a molecular weight of 289.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate is sourced from PubChem (CID 61308508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).