methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride

C15H16ClNO3 — CID 155817718

IUPACmethyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Oc2ccc(CN)cc2)cc1.Cl
InChIInChI=1S/C15H15NO3.ClH/c1-18-15(17)12-4-8-14(9-5-12)19-13-6-2-11(10-16)3-7-13;/h2-9H,10,16H2,1H3;1H
InChIKeyPSPRCEGYQBEJAC-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride

methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride (PubChem CID 155817718) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
PubChem CID155817718
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Namemethyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Oc2ccc(CN)cc2)cc1.Cl
InChIInChI=1S/C15H15NO3.ClH/c1-18-15(17)12-4-8-14(9-5-12)19-13-6-2-11(10-16)3-7-13;/h2-9H,10,16H2,1H3;1H
InChIKeyPSPRCEGYQBEJAC-UHFFFAOYSA-N
XLogP3.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride
CID 159987936
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-[[[4-(aminomethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoate
CID 142934608
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride?
The IUPAC name of methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride (CID 155817718) is methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride is COC(=O)c1ccc(Oc2ccc(CN)cc2)cc1.Cl.
What is the InChIKey of methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride?
The InChIKey is PSPRCEGYQBEJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.ClH/c1-18-15(17)12-4-8-14(9-5-12)19-13-6-2-11(10-16)3-7-13;/h2-9H,10,16H2,1H3;1H.
What are the key properties of methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride?
methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride has a molecular weight of 293.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride is sourced from PubChem (CID 155817718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).