2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid

C14H21NO5 — CID 102535747

IUPAC2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid
SMILESCCC(CO)NCc1cccc(OC)c1OCC(=O)O
InChIInChI=1S/C14H21NO5/c1-3-11(8-16)15-7-10-5-4-6-12(19-2)14(10)20-9-13(17)18/h4-6,11,15-16H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyQRPVJULHEWCYSP-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.02
Rot. Bonds9

About 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid

2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 102535747) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid
PubChem CID102535747
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid
SMILESCCC(CO)NCc1cccc(OC)c1OCC(=O)O
InChIInChI=1S/C14H21NO5/c1-3-11(8-16)15-7-10-5-4-6-12(19-2)14(10)20-9-13(17)18/h4-6,11,15-16H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyQRPVJULHEWCYSP-UHFFFAOYSA-N
XLogP1.02
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
CID 7061563
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4716006
2-[[3-methoxy-2-(2-methylpropoxy)phenyl]methylamino]butan-1-ol
CID 54849183
2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol
CID 54849236
(2R)-2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186553
2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4722183
2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054600
(2S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 40726440
(2S)-2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51988439
2-[2-[[2-(dimethylamino)ethylamino]methyl]-6-methoxyphenoxy]acetic acid
CID 102536745
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793
2-[2-methoxy-6-(nitrosomethyl)phenoxy]acetic acid
CID 54487376

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid (CID 102535747) is 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid is CCC(CO)NCc1cccc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is QRPVJULHEWCYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-3-11(8-16)15-7-10-5-4-6-12(19-2)14(10)20-9-13(17)18/h4-6,11,15-16H,3,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid?
2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 283.32 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 102535747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).