2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid

C16H18N2O2 — CID 103239967

IUPAC2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O2/c19-16(20)11-14-1-3-15(4-2-14)12-18-10-7-13-5-8-17-9-6-13/h1-6,8-9,18H,7,10-12H2,(H,19,20)
InChIKeyCQFXZMZOTQFEIY-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.04
Rot. Bonds7

About 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid

2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid (PubChem CID 103239967) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid
PubChem CID103239967
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O2/c19-16(20)11-14-1-3-15(4-2-14)12-18-10-7-13-5-8-17-9-6-13/h1-6,8-9,18H,7,10-12H2,(H,19,20)
InChIKeyCQFXZMZOTQFEIY-UHFFFAOYSA-N
XLogP2.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
N-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetamide
CID 60914057
N-[(4-ethylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 54943545
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
N-methyl-4-[(2-pyridin-4-ylethylamino)methyl]aniline
CID 115212846
2-[4-(carboxymethyl)phenyl]acetic acid;4-pyridin-4-ylpyridine
CID 139087682
8-(pyridin-4-ylmethylamino)octanoic acid
CID 102039807
5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 103239957
4-[2-(pyridin-4-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 17292493

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid (CID 103239967) is 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNCCc2ccncc2)cc1.
What is the InChIKey of 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid?
The InChIKey is CQFXZMZOTQFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(20)11-14-1-3-15(4-2-14)12-18-10-7-13-5-8-17-9-6-13/h1-6,8-9,18H,7,10-12H2,(H,19,20).
What are the key properties of 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid?
2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 103239967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).