benzyl 4-(aminomethyl)oxane-4-carboxylate

C14H19NO3 — CID 115440225

IUPACbenzyl 4-(aminomethyl)oxane-4-carboxylate
SMILESNCC1(C(=O)OCc2ccccc2)CCOCC1
InChIInChI=1S/C14H19NO3/c15-11-14(6-8-17-9-7-14)13(16)18-10-12-4-2-1-3-5-12/h1-5H,6-11,15H2
InChIKeyUCLJURNXGHWWJO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.49
Rot. Bonds4

About benzyl 4-(aminomethyl)oxane-4-carboxylate

benzyl 4-(aminomethyl)oxane-4-carboxylate (PubChem CID 115440225) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl 4-(aminomethyl)oxane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(aminomethyl)oxane-4-carboxylate
PubChem CID115440225
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl 4-(aminomethyl)oxane-4-carboxylate
SMILESNCC1(C(=O)OCc2ccccc2)CCOCC1
InChIInChI=1S/C14H19NO3/c15-11-14(6-8-17-9-7-14)13(16)18-10-12-4-2-1-3-5-12/h1-5H,6-11,15H2
InChIKeyUCLJURNXGHWWJO-UHFFFAOYSA-N
XLogP1.49
TPSA61.55 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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-(aminomethyl)oxane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440250
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
4-(aminomethyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120925955
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942
1-(aminomethyl)-N-phenylmethoxycyclopropane-1-carboxamide
CID 115453414
4-(aminomethyl)-N-(2,2-dimethyl-3-phenylpropyl)oxane-4-carboxamide
CID 120933958
4-(aminomethyl)-N-(1-hydroxy-3-phenylpropan-2-yl)oxane-4-carboxamide
CID 115439571
4-amino-N-phenylmethoxyoxane-4-carboxamide
CID 115295026
(3-bromophenyl)methyl 4-aminooxane-4-carboxylate
CID 82824547
4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid
CID 79422847
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
4-(aminomethyl)-N-(2-benzylcyclopropyl)oxane-4-carboxamide
CID 120935074

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(aminomethyl)oxane-4-carboxylate?
The IUPAC name of benzyl 4-(aminomethyl)oxane-4-carboxylate (CID 115440225) is benzyl 4-(aminomethyl)oxane-4-carboxylate.
What is the SMILES notation for benzyl 4-(aminomethyl)oxane-4-carboxylate?
The canonical SMILES for benzyl 4-(aminomethyl)oxane-4-carboxylate is NCC1(C(=O)OCc2ccccc2)CCOCC1.
What is the InChIKey of benzyl 4-(aminomethyl)oxane-4-carboxylate?
The InChIKey is UCLJURNXGHWWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-11-14(6-8-17-9-7-14)13(16)18-10-12-4-2-1-3-5-12/h1-5H,6-11,15H2.
What are the key properties of benzyl 4-(aminomethyl)oxane-4-carboxylate?
benzyl 4-(aminomethyl)oxane-4-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(aminomethyl)oxane-4-carboxylate is sourced from PubChem (CID 115440225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).