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

C16H24N2O2 — CID 64731768

IUPACmethyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CC(C)CC(C)C2)ccc1N
InChIInChI=1S/C16H24N2O2/c1-10-6-11(2)8-13(7-10)18-12-4-5-15(17)14(9-12)16(19)20-3/h4-5,9-11,13,18H,6-8,17H2,1-3H3
InChIKeyUUXHSBIRYTUQPQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.29
Rot. Bonds3

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

methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate (PubChem CID 64731768) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate
PubChem CID64731768
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CC(C)CC(C)C2)ccc1N
InChIInChI=1S/C16H24N2O2/c1-10-6-11(2)8-13(7-10)18-12-4-5-15(17)14(9-12)16(19)20-3/h4-5,9-11,13,18H,6-8,17H2,1-3H3
InChIKeyUUXHSBIRYTUQPQ-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.29
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

methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
2-chloro-5-[(3,5-dimethylcyclohexyl)amino]benzamide
CID 64751160
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614
methyl 2-fluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43715386
2-chloro-5-[(3-methylcyclobutyl)amino]benzoic acid
CID 103561486
methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
CID 144556963
CID 144556963
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225
methyl 2-amino-5-[(1-methylcyclopentyl)amino]benzoate
CID 64688080
4-N-(3,5-dimethylcyclohexyl)benzene-1,4-diamine
CID 64732658

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate (CID 64731768) is methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate is COC(=O)c1cc(NC2CC(C)CC(C)C2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate?
The InChIKey is UUXHSBIRYTUQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-10-6-11(2)8-13(7-10)18-12-4-5-15(17)14(9-12)16(19)20-3/h4-5,9-11,13,18H,6-8,17H2,1-3H3.
What are the key properties of methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate?
methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(3,5-dimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 64731768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).