2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid

C15H21NO4 — CID 103257030

IUPAC2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC2(O)CCOCC2)cc1
InChIInChI=1S/C15H21NO4/c17-14(18)9-12-1-3-13(4-2-12)10-16-11-15(19)5-7-20-8-6-15/h1-4,16,19H,5-11H2,(H,17,18)
InChIKeyCGPSGYRCJYVAGG-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.94
Rot. Bonds6

About 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid

2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid (PubChem CID 103257030) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid
PubChem CID103257030
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC2(O)CCOCC2)cc1
InChIInChI=1S/C15H21NO4/c17-14(18)9-12-1-3-13(4-2-12)10-16-11-15(19)5-7-20-8-6-15/h1-4,16,19H,5-11H2,(H,17,18)
InChIKeyCGPSGYRCJYVAGG-UHFFFAOYSA-N
XLogP0.94
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82886529
4-[(pyridin-4-ylmethylamino)methyl]oxan-4-ol
CID 78928948
4-[[[4-(methoxymethyl)phenyl]methylamino]methyl]oxan-4-ol
CID 79032435
2-[4-[[(1-methylcyclobutyl)methylamino]methyl]phenyl]acetic acid
CID 114108521
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
4-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 111106413
1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111106655
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
3-[[(4-trimethylsilylphenyl)methylamino]methyl]oxolan-3-ol
CID 106100480
4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
CID 81130281
4-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 79832590

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid (CID 103257030) is 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNCC2(O)CCOCC2)cc1.
What is the InChIKey of 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid?
The InChIKey is CGPSGYRCJYVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-14(18)9-12-1-3-13(4-2-12)10-16-11-15(19)5-7-20-8-6-15/h1-4,16,19H,5-11H2,(H,17,18).
What are the key properties of 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid?
2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103257030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).