methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate

C17H25NO2 — CID 81386969

IUPACmethyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN[C@@H](C)C1CCCCC1
InChIInChI=1S/C17H25NO2/c1-13(14-8-4-3-5-9-14)18-12-15-10-6-7-11-16(15)17(19)20-2/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyRMYAYFLXKOLZFX-ZDUSSCGKSA-N
MW275.39 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate

methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate (PubChem CID 81386969) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
PubChem CID81386969
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN[C@@H](C)C1CCCCC1
InChIInChI=1S/C17H25NO2/c1-13(14-8-4-3-5-9-14)18-12-15-10-6-7-11-16(15)17(19)20-2/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyRMYAYFLXKOLZFX-ZDUSSCGKSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-[2-[(1-cyclopropylethylamino)methyl]phenyl]acetate
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methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
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methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
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N-[(2-bromophenyl)methyl]-1-cyclohexylethanamine
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2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-6-methoxyphenol
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methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate (CID 81386969) is methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate is COC(=O)c1ccccc1CN[C@@H](C)C1CCCCC1.
What is the InChIKey of methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate?
The InChIKey is RMYAYFLXKOLZFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(14-8-4-3-5-9-14)18-12-15-10-6-7-11-16(15)17(19)20-2/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate?
methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate is sourced from PubChem (CID 81386969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).