methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride

C16H18ClNO3 — CID 141308228

IUPACmethyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CNc2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-19-15-9-7-14(8-10-15)17-11-12-3-5-13(6-4-12)16(18)20-2;/h3-10,17H,11H2,1-2H3;1H
InChIKeyRPCVKEPNNAAZQD-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.52
Rot. Bonds5

About methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride

methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride (PubChem CID 141308228) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
PubChem CID141308228
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namemethyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CNc2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-19-15-9-7-14(8-10-15)17-11-12-3-5-13(6-4-12)16(18)20-2;/h3-10,17H,11H2,1-2H3;1H
InChIKeyRPCVKEPNNAAZQD-UHFFFAOYSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[(4-methoxyphenyl)methylamino]benzamide
CID 43728493
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
3,4-difluoro-N-[4-[(4-methoxyphenyl)methylamino]phenyl]benzamide
CID 112982736
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
CID 62809754
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride (CID 141308228) is methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride is COC(=O)c1ccc(CNc2ccc(OC)cc2)cc1.Cl.
What is the InChIKey of methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride?
The InChIKey is RPCVKEPNNAAZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c1-19-15-9-7-14(8-10-15)17-11-12-3-5-13(6-4-12)16(18)20-2;/h3-10,17H,11H2,1-2H3;1H.
What are the key properties of methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride?
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride is sourced from PubChem (CID 141308228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).