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

C17H25NO2 — CID 63995434

IUPACmethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC1CCC(C)CC1C
InChIInChI=1S/C17H25NO2/c1-12-8-9-16(13(2)10-12)18-11-14-6-4-5-7-15(14)17(19)20-3/h4-7,12-13,16,18H,8-11H2,1-3H3
InChIKeySZDKSPSSZLEXQV-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.39
Rot. Bonds4

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

methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate (PubChem CID 63995434) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate
PubChem CID63995434
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC1CCC(C)CC1C
InChIInChI=1S/C17H25NO2/c1-12-8-9-16(13(2)10-12)18-11-14-6-4-5-7-15(14)17(19)20-3/h4-7,12-13,16,18H,8-11H2,1-3H3
InChIKeySZDKSPSSZLEXQV-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103251979
N-[2-[[(2,4-dimethylcyclohexyl)amino]methyl]phenyl]acetamide
CID 66418273
methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate
CID 64741423
methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate
CID 103923201
methyl 2-[[(3-methoxycyclopentyl)amino]methyl]benzoate
CID 103083146
methyl 2-[(oxolan-3-ylamino)methyl]benzoate
CID 80716904
methyl 2-[[(2-methylcyclopentyl)methylamino]methyl]benzoate
CID 107417154
methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
CID 82975836
ethyl 2-[(2,4-dimethylcyclohexyl)amino]benzoate
CID 64760987
methyl 2-[2-[[(2,3-dimethylcyclopentyl)amino]methyl]phenyl]acetate
CID 115462069
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
N-(isoquinolin-4-ylmethyl)-2,4-dimethylcyclohexan-1-amine
CID 115907309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate (CID 63995434) is methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate is COC(=O)c1ccccc1CNC1CCC(C)CC1C.
What is the InChIKey of methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate?
The InChIKey is SZDKSPSSZLEXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-8-9-16(13(2)10-12)18-11-14-6-4-5-7-15(14)17(19)20-3/h4-7,12-13,16,18H,8-11H2,1-3H3.
What are the key properties of methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate?
methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 63995434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).