4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile

C20H22ClN3O — CID 119123498

IUPAC4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC(c2cccc(Cl)c2)N2CCOCC2)cc1
InChIInChI=1S/C20H22ClN3O/c21-19-3-1-2-18(12-19)20(24-8-10-25-11-9-24)15-23-14-17-6-4-16(13-22)5-7-17/h1-7,12,20,23H,8-11,14-15H2
InChIKeyJAJQJENYBYLISZ-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.37
Rot. Bonds6

About 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile

4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile (PubChem CID 119123498) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
PubChem CID119123498
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC(c2cccc(Cl)c2)N2CCOCC2)cc1
InChIInChI=1S/C20H22ClN3O/c21-19-3-1-2-18(12-19)20(24-8-10-25-11-9-24)15-23-14-17-6-4-16(13-22)5-7-17/h1-7,12,20,23H,8-11,14-15H2
InChIKeyJAJQJENYBYLISZ-UHFFFAOYSA-N
XLogP3.37
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 38071417
3-[[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 47030764
5-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]-2-methoxyphenol
CID 119123506
3-[[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 94182908
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]propan-2-amine
CID 58948569
N-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]pyrimidin-2-amine
CID 95312339
1-[(2R)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-prop-2-ynylurea
CID 95315480
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 86882877
N-[(3,4-dimethylphenyl)methyl]-2-morpholin-4-yl-2-phenylethanamine
CID 78849561
(2S,3R)-N-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyloxolan-3-amine
CID 100906281
4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 119137893
1-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylguanidine
CID 99845927

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile (CID 119123498) is 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile is N#Cc1ccc(CNCC(c2cccc(Cl)c2)N2CCOCC2)cc1.
What is the InChIKey of 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile?
The InChIKey is JAJQJENYBYLISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c21-19-3-1-2-18(12-19)20(24-8-10-25-11-9-24)15-23-14-17-6-4-16(13-22)5-7-17/h1-7,12,20,23H,8-11,14-15H2.
What are the key properties of 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile?
4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile has a molecular weight of 355.87 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 119123498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).