2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile

C12H16N2O3 — CID 66176329

IUPAC2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCC(O)CO
InChIInChI=1S/C12H16N2O3/c13-5-6-17-12-4-2-1-3-10(12)7-14-8-11(16)9-15/h1-4,11,14-16H,6-9H2
InChIKeyJSNKMRVYVLNNPR-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.03
Rot. Bonds7

About 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile

2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile (PubChem CID 66176329) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile
PubChem CID66176329
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCC(O)CO
InChIInChI=1S/C12H16N2O3/c13-5-6-17-12-4-2-1-3-10(12)7-14-8-11(16)9-15/h1-4,11,14-16H,6-9H2
InChIKeyJSNKMRVYVLNNPR-UHFFFAOYSA-N
XLogP0.03
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
3-[[2-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
CID 60703872
2-[2-[(4-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43790331
2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate
CID 83211795
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol
CID 66174868
2-methyl-3-[(2-phenylmethoxyphenyl)methylamino]propan-1-ol
CID 110906004
3-[(2-chlorophenyl)methylamino]propane-1,2-diol
CID 57229220
3-[(2-fluorophenyl)methylamino]propane-1,2-diol
CID 56986233
1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110910791
(2R)-3-[(2,3-dimethoxyphenyl)methylamino]propane-1,2-diol
CID 96915436
2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
CID 62646548

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile (CID 66176329) is 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNCC(O)CO.
What is the InChIKey of 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile?
The InChIKey is JSNKMRVYVLNNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-5-6-17-12-4-2-1-3-10(12)7-14-8-11(16)9-15/h1-4,11,14-16H,6-9H2.
What are the key properties of 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile?
2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile has a molecular weight of 236.27 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 66176329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).