methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate

C16H25NO2 — CID 43767169

IUPACmethyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)CCC(C)C
InChIInChI=1S/C16H25NO2/c1-12(2)9-10-13(3)17-11-14-7-5-6-8-15(14)16(18)19-4/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyHCCGOFZEJKCGTJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.39
Rot. Bonds7

About methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate

methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate (PubChem CID 43767169) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate
PubChem CID43767169
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)CCC(C)C
InChIInChI=1S/C16H25NO2/c1-12(2)9-10-13(3)17-11-14-7-5-6-8-15(14)16(18)19-4/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyHCCGOFZEJKCGTJ-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
CID 113472107
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 43778098
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 115905036
methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate
CID 103922980
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
CID 81386969
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate (CID 43767169) is methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate is COC(=O)c1ccccc1CNC(C)CCC(C)C.
What is the InChIKey of methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate?
The InChIKey is HCCGOFZEJKCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)9-10-13(3)17-11-14-7-5-6-8-15(14)16(18)19-4/h5-8,12-13,17H,9-11H2,1-4H3.
What are the key properties of methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate?
methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate has a molecular weight of 263.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 43767169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).