oxan-4-ylmethyl 3-(aminomethyl)benzoate

C14H19NO3 — CID 62384374

IUPACoxan-4-ylmethyl 3-(aminomethyl)benzoate
SMILESNCc1cccc(C(=O)OCC2CCOCC2)c1
InChIInChI=1S/C14H19NO3/c15-9-12-2-1-3-13(8-12)14(16)18-10-11-4-6-17-7-5-11/h1-3,8,11H,4-7,9-10,15H2
InChIKeySESZKBCLMPAQGI-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.73
Rot. Bonds4

About oxan-4-ylmethyl 3-(aminomethyl)benzoate

oxan-4-ylmethyl 3-(aminomethyl)benzoate (PubChem CID 62384374) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is oxan-4-ylmethyl 3-(aminomethyl)benzoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 3-(aminomethyl)benzoate
PubChem CID62384374
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameoxan-4-ylmethyl 3-(aminomethyl)benzoate
SMILESNCc1cccc(C(=O)OCC2CCOCC2)c1
InChIInChI=1S/C14H19NO3/c15-9-12-2-1-3-13(8-12)14(16)18-10-11-4-6-17-7-5-11/h1-3,8,11H,4-7,9-10,15H2
InChIKeySESZKBCLMPAQGI-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
ethyl 3-(aminomethyl)benzoate
CID 15079215
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 104902270
oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
CID 107265591
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate
CID 62383095
3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
CID 63713772
oxan-4-ylmethyl 3-amino-5-ethoxybenzoate
CID 81092714

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 3-(aminomethyl)benzoate?
The IUPAC name of oxan-4-ylmethyl 3-(aminomethyl)benzoate (CID 62384374) is oxan-4-ylmethyl 3-(aminomethyl)benzoate.
What is the SMILES notation for oxan-4-ylmethyl 3-(aminomethyl)benzoate?
The canonical SMILES for oxan-4-ylmethyl 3-(aminomethyl)benzoate is NCc1cccc(C(=O)OCC2CCOCC2)c1.
What is the InChIKey of oxan-4-ylmethyl 3-(aminomethyl)benzoate?
The InChIKey is SESZKBCLMPAQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-9-12-2-1-3-13(8-12)14(16)18-10-11-4-6-17-7-5-11/h1-3,8,11H,4-7,9-10,15H2.
What are the key properties of oxan-4-ylmethyl 3-(aminomethyl)benzoate?
oxan-4-ylmethyl 3-(aminomethyl)benzoate has a molecular weight of 249.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 3-(aminomethyl)benzoate is sourced from PubChem (CID 62384374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).