methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate

C18H28N2O2 — CID 118311068

IUPACmethyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1C
InChIInChI=1S/C18H28N2O2/c1-11-6-13(10-18(3,4)9-11)20-16-7-12(2)14(8-15(16)19)17(21)22-5/h7-8,11,13,20H,6,9-10,19H2,1-5H3
InChIKeyUYVWGGKTYMVRRD-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.99
Rot. Bonds3

About methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate

methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate (PubChem CID 118311068) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
PubChem CID118311068
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namemethyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1C
InChIInChI=1S/C18H28N2O2/c1-11-6-13(10-18(3,4)9-11)20-16-7-12(2)14(8-15(16)19)17(21)22-5/h7-8,11,13,20H,6,9-10,19H2,1-5H3
InChIKeyUYVWGGKTYMVRRD-UHFFFAOYSA-N
XLogP3.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 4068248
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CID 1250441
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CID 4079217
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CID 789800
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CID 4083987
CID 4083987
CID 71745064
CID 71745064
CID 2824047
CID 2824047
CID 660689
CID 660689
CID 799768
CID 799768
CID 2322493
CID 2322493
CID 2912586
CID 2912586
CID 5012843
CID 5012843

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate (CID 118311068) is methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate is COC(=O)c1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1C.
What is the InChIKey of methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The InChIKey is UYVWGGKTYMVRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-11-6-13(10-18(3,4)9-11)20-16-7-12(2)14(8-15(16)19)17(21)22-5/h7-8,11,13,20H,6,9-10,19H2,1-5H3.
What are the key properties of methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate has a molecular weight of 304.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 118311068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).