3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile

C13H17ClN2O2 — CID 55173059

IUPAC3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1cccc(Cl)c1CO
InChIInChI=1S/C13H17ClN2O2/c1-18-9-8-16(7-3-6-15)13-5-2-4-12(14)11(13)10-17/h2,4-5,17H,3,7-10H2,1H3
InChIKeyJSZRJFMHJNEJDM-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.20
Rot. Bonds7

About 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile

3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 55173059) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID55173059
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1cccc(Cl)c1CO
InChIInChI=1S/C13H17ClN2O2/c1-18-9-8-16(7-3-6-15)13-5-2-4-12(14)11(13)10-17/h2,4-5,17H,3,7-10H2,1H3
InChIKeyJSZRJFMHJNEJDM-UHFFFAOYSA-N
XLogP2.20
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-6-[2-methoxyethyl(prop-2-enyl)amino]phenyl]methanol
CID 103339584
3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285124
3-chloro-N,N-bis(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 61418447
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 115534536
2-(2-aminoethyl)-3-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 63786522
2-(2-chloro-6-fluorophenyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63237562
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
CID 82003469
3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285543
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 63285199
[2-[bis(2-methylpropyl)amino]-6-chlorophenyl]methanol
CID 63541422

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile (CID 55173059) is 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile is COCCN(CCC#N)c1cccc(Cl)c1CO.
What is the InChIKey of 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is JSZRJFMHJNEJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-9-8-16(7-3-6-15)13-5-2-4-12(14)11(13)10-17/h2,4-5,17H,3,7-10H2,1H3.
What are the key properties of 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile?
3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 268.74 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 55173059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).