1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol

C14H22ClNO4 — CID 114320203

IUPAC1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
SMILESCOCCNCc1c(Cl)cccc1OCC(O)COC
InChIInChI=1S/C14H22ClNO4/c1-18-7-6-16-8-12-13(15)4-3-5-14(12)20-10-11(17)9-19-2/h3-5,11,16-17H,6-10H2,1-2H3
InChIKeyVYPLTOOFFCWIBY-UHFFFAOYSA-N
MW303.79 g/mol
LogP1.46
Rot. Bonds10

About 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol

1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol (PubChem CID 114320203) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
PubChem CID114320203
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
SMILESCOCCNCc1c(Cl)cccc1OCC(O)COC
InChIInChI=1S/C14H22ClNO4/c1-18-7-6-16-8-12-13(15)4-3-5-14(12)20-10-11(17)9-19-2/h3-5,11,16-17H,6-10H2,1-2H3
InChIKeyVYPLTOOFFCWIBY-UHFFFAOYSA-N
XLogP1.46
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-6-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 114320091
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methoxyethanamine
CID 114320190
1-[3-chloro-2-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988840
N-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 114320108
2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propylacetamide
CID 114320191
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632
1-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]-3-ethoxypropan-2-ol
CID 114319870
N-[[2-chloro-6-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115978986
N-[[2-chloro-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 114320180
3-[2-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol
CID 82850622
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]ethanamine
CID 114318997
N-[[2-chloro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 114320143

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol (CID 114320203) is 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol is COCCNCc1c(Cl)cccc1OCC(O)COC.
What is the InChIKey of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol?
The InChIKey is VYPLTOOFFCWIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO4/c1-18-7-6-16-8-12-13(15)4-3-5-14(12)20-10-11(17)9-19-2/h3-5,11,16-17H,6-10H2,1-2H3.
What are the key properties of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol?
1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol has a molecular weight of 303.79 g/mol, XLogP of 1.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 114320203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).