3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol

C14H22ClNO5 — CID 104665187

IUPAC3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol
SMILESCOCCNCc1cc(Cl)cc(OC)c1OCC(O)CO
InChIInChI=1S/C14H22ClNO5/c1-19-4-3-16-7-10-5-11(15)6-13(20-2)14(10)21-9-12(18)8-17/h5-6,12,16-18H,3-4,7-9H2,1-2H3
InChIKeyPFTIAQVWSJTZNS-UHFFFAOYSA-N
MW319.79 g/mol
LogP0.82
Rot. Bonds10

About 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol

3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol (PubChem CID 104665187) has the molecular formula C14H22ClNO5 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol
PubChem CID104665187
Molecular FormulaC14H22ClNO5
Molecular Weight319.79 g/mol
Exact Mass319.12
IUPAC Name3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol
SMILESCOCCNCc1cc(Cl)cc(OC)c1OCC(O)CO
InChIInChI=1S/C14H22ClNO5/c1-19-4-3-16-7-10-5-11(15)6-13(20-2)14(10)21-9-12(18)8-17/h5-6,12,16-18H,3-4,7-9H2,1-2H3
InChIKeyPFTIAQVWSJTZNS-UHFFFAOYSA-N
XLogP0.82
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propanoic acid
CID 104665197
N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine
CID 106437144
1-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-3-ethoxypropan-2-ol
CID 104664675
3-[2-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol
CID 82850622
2-[2,4-dichloro-6-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 63058152
4-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]butan-2-ol
CID 104664581
6-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]hexan-1-ol
CID 107702870
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294438
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol
CID 82849323
2-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylethanamine
CID 104664745

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol (CID 104665187) is 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol is COCCNCc1cc(Cl)cc(OC)c1OCC(O)CO.
What is the InChIKey of 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol?
The InChIKey is PFTIAQVWSJTZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO5/c1-19-4-3-16-7-10-5-11(15)6-13(20-2)14(10)21-9-12(18)8-17/h5-6,12,16-18H,3-4,7-9H2,1-2H3.
What are the key properties of 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol?
3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol has a molecular weight of 319.79 g/mol, XLogP of 0.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 104665187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).