methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate

C16H18N2O2 — CID 60649467

IUPACmethyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O2/c1-20-16(19)15-4-2-14(3-5-15)12-18-11-8-13-6-9-17-10-7-13/h2-7,9-10,18H,8,11-12H2,1H3
InChIKeyVMVNJWXQQGWIPR-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate

methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate (PubChem CID 60649467) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
PubChem CID60649467
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O2/c1-20-16(19)15-4-2-14(3-5-15)12-18-11-8-13-6-9-17-10-7-13/h2-7,9-10,18H,8,11-12H2,1H3
InChIKeyVMVNJWXQQGWIPR-UHFFFAOYSA-N
XLogP2.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetamide
CID 60914057
N-[(4-ethylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 54943545
2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid
CID 103239967
methyl 4-[[2-(2-hydroxyphenyl)ethylamino]methyl]benzoate
CID 11233903
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
N-methyl-4-[(2-pyridin-4-ylethylamino)methyl]aniline
CID 115212846
methyl 4-[[2-(pyridin-4-ylmethylamino)acetyl]amino]benzoate;oxalic acid
CID 15944793
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate (CID 60649467) is methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate is COC(=O)c1ccc(CNCCc2ccncc2)cc1.
What is the InChIKey of methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate?
The InChIKey is VMVNJWXQQGWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-20-16(19)15-4-2-14(3-5-15)12-18-11-8-13-6-9-17-10-7-13/h2-7,9-10,18H,8,11-12H2,1H3.
What are the key properties of methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate?
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate has a molecular weight of 270.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate is sourced from PubChem (CID 60649467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).