4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile

C14H18N2O3 — CID 62030522

IUPAC4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
SMILESCOCC(O)CN(C)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O3/c1-16(8-13(17)10-19-2)9-14(18)12-5-3-11(7-15)4-6-12/h3-6,13,17H,8-10H2,1-2H3
InChIKeyJKPNRPSNJAVBCV-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.68
Rot. Bonds7

About 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile

4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile (PubChem CID 62030522) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
PubChem CID62030522
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
SMILESCOCC(O)CN(C)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O3/c1-16(8-13(17)10-19-2)9-14(18)12-5-3-11(7-15)4-6-12/h3-6,13,17H,8-10H2,1-2H3
InChIKeyJKPNRPSNJAVBCV-UHFFFAOYSA-N
XLogP0.68
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-cyanophenyl)-2-oxoethyl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 62037442
4-[2-[butyl(methyl)amino]acetyl]benzonitrile
CID 43227818
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
CID 79671885
N-(3-cyanothiophen-2-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetamide
CID 62015152
1-(4-fluorophenyl)-3-[(2-hydroxy-3-methoxypropyl)-methylamino]propan-1-one
CID 62029566
4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
2-[[2-(4-cyanophenyl)-2-oxoethyl]-methylamino]-N-ethylacetamide
CID 62035144
N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide
CID 62016168
2-[2-hydroxypropyl(methyl)amino]-1-(4-methoxyphenyl)ethanone
CID 62332829
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[2-[methyl(4-methylpentan-2-yl)amino]acetyl]benzonitrile
CID 54999693

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile?
The IUPAC name of 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile (CID 62030522) is 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile is COCC(O)CN(C)CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile?
The InChIKey is JKPNRPSNJAVBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-16(8-13(17)10-19-2)9-14(18)12-5-3-11(7-15)4-6-12/h3-6,13,17H,8-10H2,1-2H3.
What are the key properties of 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile?
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile has a molecular weight of 262.31 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile is sourced from PubChem (CID 62030522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).