methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate

C17H25NO2 — CID 63243065

IUPACmethyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCC(C)CC2)cc1
InChIInChI=1S/C17H25NO2/c1-13-3-5-14(6-4-13)11-18-12-15-7-9-16(10-8-15)17(19)20-2/h7-10,13-14,18H,3-6,11-12H2,1-2H3
InChIKeyQWNBXMMYLJRWOK-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.39
Rot. Bonds5

About methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate

methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate (PubChem CID 63243065) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
PubChem CID63243065
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCC(C)CC2)cc1
InChIInChI=1S/C17H25NO2/c1-13-3-5-14(6-4-13)11-18-12-15-7-9-16(10-8-15)17(19)20-2/h7-10,13-14,18H,3-6,11-12H2,1-2H3
InChIKeyQWNBXMMYLJRWOK-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[(2-methylcyclopentyl)methylamino]methyl]benzoate
CID 107416889
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 4-[(2-cyclopropylpropylamino)methyl]benzoate
CID 115905006
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
1-(4-methylcyclohexyl)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]methanamine
CID 142230201
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
4-[[(4-ethylcyclohexyl)methylamino]methyl]-N-methylbenzamide
CID 60984984
methyl 4-[[(1-methylcyclopropyl)methylamino]methyl]benzoate
CID 103923526
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
1-(4-ethylcyclohexyl)-N-[(4-ethylphenyl)methyl]methanamine
CID 63451562
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate (CID 63243065) is methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCC2CCC(C)CC2)cc1.
What is the InChIKey of methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate?
The InChIKey is QWNBXMMYLJRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-3-5-14(6-4-13)11-18-12-15-7-9-16(10-8-15)17(19)20-2/h7-10,13-14,18H,3-6,11-12H2,1-2H3.
What are the key properties of methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate?
methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate is sourced from PubChem (CID 63243065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).