2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid

C16H18N2O2 — CID 103258913

IUPAC2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
SMILESC[C@H](NCc1ccc(CC(=O)O)cc1)c1ccncc1
InChIInChI=1S/C16H18N2O2/c1-12(15-6-8-17-9-7-15)18-11-14-4-2-13(3-5-14)10-16(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyLLGWRECKYBFPOT-LBPRGKRZSA-N
MW270.33 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid

2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid (PubChem CID 103258913) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
PubChem CID103258913
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
SMILESC[C@H](NCc1ccc(CC(=O)O)cc1)c1ccncc1
InChIInChI=1S/C16H18N2O2/c1-12(15-6-8-17-9-7-15)18-11-14-4-2-13(3-5-14)10-16(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyLLGWRECKYBFPOT-LBPRGKRZSA-N
XLogP2.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
CID 103257154
1-phenyl-N-(pyridin-4-ylmethyl)ethanamine;dihydrochloride
CID 45156207
2-[4-[(1-pyridin-4-ylethylamino)methyl]phenoxy]acetamide
CID 43181000
2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
methyl 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]furan-2-carboxylate
CID 81405878
[4-[[1-(4-pyridin-4-ylphenyl)ethylamino]methyl]phenyl]methanol
CID 110009844
2-(1-pyridin-4-ylethylamino)acetamide
CID 16775752
1-pyridin-4-yl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62759133
(1S)-1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 28669648
3-hydroxy-4-[[(1R)-1-pyridin-4-ylethyl]amino]butanoic acid
CID 103258978
2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid
CID 103242341

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid (CID 103258913) is 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid is C[C@H](NCc1ccc(CC(=O)O)cc1)c1ccncc1.
What is the InChIKey of 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid?
The InChIKey is LLGWRECKYBFPOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12(15-6-8-17-9-7-15)18-11-14-4-2-13(3-5-14)10-16(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103258913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).