methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate

C16H24N2O2 — CID 115935200

IUPACmethyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1NC1CCCCCC1C
InChIInChI=1S/C16H24N2O2/c1-11-7-4-3-5-10-14(11)18-15-12(16(19)20-2)8-6-9-13(15)17/h6,8-9,11,14,18H,3-5,7,10,17H2,1-2H3
InChIKeyVVTWDUNKEFQLTF-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.44
Rot. Bonds3

About methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate

methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate (PubChem CID 115935200) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate
PubChem CID115935200
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1NC1CCCCCC1C
InChIInChI=1S/C16H24N2O2/c1-11-7-4-3-5-10-14(11)18-15-12(16(19)20-2)8-6-9-13(15)17/h6,8-9,11,14,18H,3-5,7,10,17H2,1-2H3
InChIKeyVVTWDUNKEFQLTF-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
methyl 2-[(2-methylcyclohexyl)amino]pyridine-3-carboxylate
CID 60722333
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 115935474
3-methyl-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 115550519
methyl 3-chloro-2-(cyclohexylamino)benzoate
CID 643290
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 112579046
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
CID 113332467
ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
CID 115934645

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate (CID 115935200) is methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate is COC(=O)c1cccc(N)c1NC1CCCCCC1C.
What is the InChIKey of methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate?
The InChIKey is VVTWDUNKEFQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-7-4-3-5-10-14(11)18-15-12(16(19)20-2)8-6-9-13(15)17/h6,8-9,11,14,18H,3-5,7,10,17H2,1-2H3.
What are the key properties of methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate?
methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate is sourced from PubChem (CID 115935200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).