(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate

C18H27NO2 — CID 63446666

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H27NO2/c1-11(2)14-9-8-12(3)10-17(14)21-18(20)15-6-5-7-16(19)13(15)4/h5-7,11-12,14,17H,8-10,19H2,1-4H3
InChIKeyUFZYZYFIRMBFLS-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.19
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate

(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate (PubChem CID 63446666) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
PubChem CID63446666
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H27NO2/c1-11(2)14-9-8-12(3)10-17(14)21-18(20)15-6-5-7-16(19)13(15)4/h5-7,11-12,14,17H,8-10,19H2,1-4H3
InChIKeyUFZYZYFIRMBFLS-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.19
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-amino-6-methylbenzoate
CID 63446667
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate
CID 170519195
(5-methyl-2-propan-2-ylcyclohexyl) 3-aminopyridine-2-carboxylate
CID 104743106
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate
CID 23789860
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate (CID 63446666) is (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate?
The InChIKey is UFZYZYFIRMBFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-11(2)14-9-8-12(3)10-17(14)21-18(20)15-6-5-7-16(19)13(15)4/h5-7,11-12,14,17H,8-10,19H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate has a molecular weight of 289.42 g/mol, XLogP of 4.19, 3 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) 3-amino-2-methylbenzoate is sourced from PubChem (CID 63446666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).