methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate

C17H25NO2 — CID 65084413

IUPACmethyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1CCCC(C)(C)CC1
InChIInChI=1S/C17H25NO2/c1-17(2)11-6-7-13(10-12-17)18-15-9-5-4-8-14(15)16(19)20-3/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3
InChIKeyTZCHYHAUELAWSD-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.24
Rot. Bonds3

About methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate

methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate (PubChem CID 65084413) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate
PubChem CID65084413
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1CCCC(C)(C)CC1
InChIInChI=1S/C17H25NO2/c1-17(2)11-6-7-13(10-12-17)18-15-9-5-4-8-14(15)16(19)20-3/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3
InChIKeyTZCHYHAUELAWSD-UHFFFAOYSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclopropylamino)benzoate
CID 83697867
2-[(4,4-dimethylcycloheptyl)amino]-N,N-dimethylbenzamide
CID 65083577
methyl 2-[(4-methylcycloheptyl)amino]benzoate
CID 65081177
methyl 2-[(2,2-dimethylcyclopentyl)amino]benzoate
CID 79864939
methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate
CID 115998672
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321992
3-[(4,4-dimethylcycloheptyl)amino]-N,2-dimethylbenzamide
CID 65083034
N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
CID 65084084
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
ethyl 2-(cyclopropylamino)benzoate
CID 103438878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate?
The IUPAC name of methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate (CID 65084413) is methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate is COC(=O)c1ccccc1NC1CCCC(C)(C)CC1.
What is the InChIKey of methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate?
The InChIKey is TZCHYHAUELAWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2)11-6-7-13(10-12-17)18-15-9-5-4-8-14(15)16(19)20-3/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3.
What are the key properties of methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate?
methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate has a molecular weight of 275.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate is sourced from PubChem (CID 65084413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).