3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol

C14H23NO4 — CID 82849672

IUPAC3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol
SMILESCOc1cc(CNC(C)C)ccc1OCC(O)CO
InChIInChI=1S/C14H23NO4/c1-10(2)15-7-11-4-5-13(14(6-11)18-3)19-9-12(17)8-16/h4-6,10,12,15-17H,7-9H2,1-3H3
InChIKeyVCGQUBSVVCWZCD-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.93
Rot. Bonds8

About 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol

3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol (PubChem CID 82849672) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol
PubChem CID82849672
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol
SMILESCOc1cc(CNC(C)C)ccc1OCC(O)CO
InChIInChI=1S/C14H23NO4/c1-10(2)15-7-11-4-5-13(14(6-11)18-3)19-9-12(17)8-16/h4-6,10,12,15-17H,7-9H2,1-3H3
InChIKeyVCGQUBSVVCWZCD-UHFFFAOYSA-N
XLogP0.93
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(diethylamino)-3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 25482880
1-(4-ethyl-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107664454
N-[[3-methoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935357
3-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]propane-1,2-diol
CID 82851067
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170
(2R)-3-(2-methoxy-4-methylphenoxy)propane-1,2-diol
CID 58551347
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 60882435
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156148
3-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol
CID 82849319
1-[2-methoxy-4-(methylaminomethyl)phenoxy]propan-2-ol
CID 60881863
N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol (CID 82849672) is 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol is COc1cc(CNC(C)C)ccc1OCC(O)CO.
What is the InChIKey of 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol?
The InChIKey is VCGQUBSVVCWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10(2)15-7-11-4-5-13(14(6-11)18-3)19-9-12(17)8-16/h4-6,10,12,15-17H,7-9H2,1-3H3.
What are the key properties of 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol?
3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol has a molecular weight of 269.34 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 82849672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).