methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate

C17H25NO2 — CID 117440938

IUPACmethyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C2(CN)CCCCC2)c1
InChIInChI=1S/C17H25NO2/c1-12-9-14(16(19)20-3)10-15(13(12)2)17(11-18)7-5-4-6-8-17/h9-10H,4-8,11,18H2,1-3H3
InChIKeyKIJQDPMDAWQLRQ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate

methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate (PubChem CID 117440938) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
PubChem CID117440938
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C2(CN)CCCCC2)c1
InChIInChI=1S/C17H25NO2/c1-12-9-14(16(19)20-3)10-15(13(12)2)17(11-18)7-5-4-6-8-17/h9-10H,4-8,11,18H2,1-3H3
InChIKeyKIJQDPMDAWQLRQ-UHFFFAOYSA-N
XLogP3.25
TPSA52.32 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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate
CID 117312519
methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate
CID 117447945
methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate
CID 117448080
4-[1-(aminomethyl)cyclohexyl]-2,3,6-trimethylphenol
CID 117113435
[1-(5-ethyl-2,3-dimethylphenyl)cyclobutyl]methanamine
CID 117310098
methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117338680
[1-(5-chloro-3-methoxy-2,4-dimethylphenyl)cyclohexyl]methanamine
CID 117452765
4-[1-(aminomethyl)cyclopentyl]-2,3,6-trimethylphenol
CID 117113307
methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117338392
methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117340452
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
CID 120777305
[1-(3,5-dimethoxy-2-methylphenyl)cyclopentyl]methanamine
CID 117377436

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate (CID 117440938) is methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(C2(CN)CCCCC2)c1.
What is the InChIKey of methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate?
The InChIKey is KIJQDPMDAWQLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-9-14(16(19)20-3)10-15(13(12)2)17(11-18)7-5-4-6-8-17/h9-10H,4-8,11,18H2,1-3H3.
What are the key properties of methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate?
methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate has a molecular weight of 275.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate is sourced from PubChem (CID 117440938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).