methyl 4-[(oxan-4-ylamino)methyl]benzoate

C14H19NO3 — CID 43609902

IUPACmethyl 4-[(oxan-4-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCOCC2)cc1
InChIInChI=1S/C14H19NO3/c1-17-14(16)12-4-2-11(3-5-12)10-15-13-6-8-18-9-7-13/h2-5,13,15H,6-10H2,1H3
InChIKeySGQHMMVLEMAFQG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.74
Rot. Bonds4

About methyl 4-[(oxan-4-ylamino)methyl]benzoate

methyl 4-[(oxan-4-ylamino)methyl]benzoate (PubChem CID 43609902) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-[(oxan-4-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(oxan-4-ylamino)methyl]benzoate
PubChem CID43609902
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 4-[(oxan-4-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCOCC2)cc1
InChIInChI=1S/C14H19NO3/c1-17-14(16)12-4-2-11(3-5-12)10-15-13-6-8-18-9-7-13/h2-5,13,15H,6-10H2,1H3
InChIKeySGQHMMVLEMAFQG-UHFFFAOYSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate
CID 75516263
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate
CID 43823979
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
CID 80715814
N-[[4-(diethylaminomethyl)phenyl]methyl]oxan-4-amine
CID 43608548
ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate
CID 142212446

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(oxan-4-ylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(oxan-4-ylamino)methyl]benzoate (CID 43609902) is methyl 4-[(oxan-4-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(oxan-4-ylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(oxan-4-ylamino)methyl]benzoate is COC(=O)c1ccc(CNC2CCOCC2)cc1.
What is the InChIKey of methyl 4-[(oxan-4-ylamino)methyl]benzoate?
The InChIKey is SGQHMMVLEMAFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-14(16)12-4-2-11(3-5-12)10-15-13-6-8-18-9-7-13/h2-5,13,15H,6-10H2,1H3.
What are the key properties of methyl 4-[(oxan-4-ylamino)methyl]benzoate?
methyl 4-[(oxan-4-ylamino)methyl]benzoate has a molecular weight of 249.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(oxan-4-ylamino)methyl]benzoate is sourced from PubChem (CID 43609902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).