methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate

C17H25NO2 — CID 64741423

IUPACmethyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate
SMILESCCC1CCCC(NCc2ccccc2C(=O)OC)C1
InChIInChI=1S/C17H25NO2/c1-3-13-7-6-9-15(11-13)18-12-14-8-4-5-10-16(14)17(19)20-2/h4-5,8,10,13,15,18H,3,6-7,9,11-12H2,1-2H3
InChIKeyDDJGNNBHPNKSPC-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate

methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate (PubChem CID 64741423) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate
PubChem CID64741423
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate
SMILESCCC1CCCC(NCc2ccccc2C(=O)OC)C1
InChIInChI=1S/C17H25NO2/c1-3-13-7-6-9-15(11-13)18-12-14-8-4-5-10-16(14)17(19)20-2/h4-5,8,10,13,15,18H,3,6-7,9,11-12H2,1-2H3
InChIKeyDDJGNNBHPNKSPC-UHFFFAOYSA-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

methyl 2-[(3-ethylcyclohexyl)oxymethyl]benzoate
CID 82976185
methyl 2-[[(3-methoxycyclopentyl)amino]methyl]benzoate
CID 103083146
2-[[(3-ethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 64742005
methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate
CID 106700127
methyl 5-[[(3-ethylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 64743370
methyl 2-[(oxolan-3-ylamino)methyl]benzoate
CID 80716904
methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate
CID 63995434
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzamide
CID 114480409
3-[[(3-ethylcyclohexyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117141
3-ethyl-N-[(2-methoxyphenyl)methyl]cyclopentan-1-amine
CID 64500368
(3-ethylcyclohexyl)-(2-ethylphenyl)methanone
CID 114976419
4-ethyl-N-[[2-(methoxymethyl)phenyl]methyl]cycloheptan-1-amine
CID 65083589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate (CID 64741423) is methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate is CCC1CCCC(NCc2ccccc2C(=O)OC)C1.
What is the InChIKey of methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate?
The InChIKey is DDJGNNBHPNKSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-13-7-6-9-15(11-13)18-12-14-8-4-5-10-16(14)17(19)20-2/h4-5,8,10,13,15,18H,3,6-7,9,11-12H2,1-2H3.
What are the key properties of methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate?
methyl 2-[[(3-ethylcyclohexyl)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-[[(3-ethylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 64741423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).