methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate

C18H27NO2 — CID 62406452

IUPACmethyl 2-[(1-cyclohexylpropylamino)methyl]benzoate
SMILESCCC(NCc1ccccc1C(=O)OC)C1CCCCC1
InChIInChI=1S/C18H27NO2/c1-3-17(14-9-5-4-6-10-14)19-13-15-11-7-8-12-16(15)18(20)21-2/h7-8,11-12,14,17,19H,3-6,9-10,13H2,1-2H3
InChIKeyUFIAWFPDCBSUBG-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.92
Rot. Bonds6

About methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate

methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate (PubChem CID 62406452) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-cyclohexylpropylamino)methyl]benzoate
PubChem CID62406452
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 2-[(1-cyclohexylpropylamino)methyl]benzoate
SMILESCCC(NCc1ccccc1C(=O)OC)C1CCCCC1
InChIInChI=1S/C18H27NO2/c1-3-17(14-9-5-4-6-10-14)19-13-15-11-7-8-12-16(15)18(20)21-2/h7-8,11-12,14,17,19H,3-6,9-10,13H2,1-2H3
InChIKeyUFIAWFPDCBSUBG-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
CID 81386969
N-[2-[(1-cyclohexylpropylamino)methyl]phenyl]acetamide
CID 66419635
methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate
CID 62406987
1-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 62407334
methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate
CID 103923703
1-cyclohexyl-N-[(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 104791765
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
1-cyclohexyl-N-[(2,3-dichlorophenyl)methyl]propan-1-amine
CID 63476982
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 115905036
methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate
CID 64741423
3-[(1-cyclohexylpropylamino)methyl]furan-2-carboxylic acid
CID 103249972
methyl 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 43778098

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate (CID 62406452) is methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate is CCC(NCc1ccccc1C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate?
The InChIKey is UFIAWFPDCBSUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-17(14-9-5-4-6-10-14)19-13-15-11-7-8-12-16(15)18(20)21-2/h7-8,11-12,14,17,19H,3-6,9-10,13H2,1-2H3.
What are the key properties of methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate?
methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate has a molecular weight of 289.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate is sourced from PubChem (CID 62406452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).