2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol

C14H23NO4 — CID 107850468

IUPAC2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol
SMILESCCCOc1cccc(CNC(CO)(CO)CO)c1
InChIInChI=1S/C14H23NO4/c1-2-6-19-13-5-3-4-12(7-13)8-15-14(9-16,10-17)11-18/h3-5,7,15-18H,2,6,8-11H2,1H3
InChIKeyNBBVVCPHLKTKMO-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.28
Rot. Bonds9

About 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol

2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol (PubChem CID 107850468) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol
PubChem CID107850468
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol
SMILESCCCOc1cccc(CNC(CO)(CO)CO)c1
InChIInChI=1S/C14H23NO4/c1-2-6-19-13-5-3-4-12(7-13)8-15-14(9-16,10-17)11-18/h3-5,7,15-18H,2,6,8-11H2,1H3
InChIKeyNBBVVCPHLKTKMO-UHFFFAOYSA-N
XLogP0.28
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile
CID 107865037
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CID 65055831
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
2-[2-[3-[(tert-butylamino)methyl]phenoxy]ethoxy]ethanol
CID 63058258
3-[(3-propoxyphenyl)methylamino]pentan-1-ol
CID 115644712
[2-[(3-propoxyphenyl)methylamino]phenyl]methanol
CID 61017001
[1-[[(3-propoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358849
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-[[3-(2-propoxyethoxy)phenyl]methyl]ethanamine
CID 62450058
4-methyl-2-[(3-propoxyphenyl)methylamino]pentan-1-ol
CID 61247010
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847698
2,2,3,3-tetramethyl-N-[(3-propoxyphenyl)methyl]cyclopropan-1-amine
CID 79353261

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol (CID 107850468) is 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol is CCCOc1cccc(CNC(CO)(CO)CO)c1.
What is the InChIKey of 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol?
The InChIKey is NBBVVCPHLKTKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-2-6-19-13-5-3-4-12(7-13)8-15-14(9-16,10-17)11-18/h3-5,7,15-18H,2,6,8-11H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol has a molecular weight of 269.34 g/mol, XLogP of 0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 107850468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).