5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile

C15H21N3O — CID 107927013

IUPAC5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
SMILESCc1ccc(NCCCN2CCOCC2)c(C#N)c1
InChIInChI=1S/C15H21N3O/c1-13-3-4-15(14(11-13)12-16)17-5-2-6-18-7-9-19-10-8-18/h3-4,11,17H,2,5-10H2,1H3
InChIKeyOJFDREFBPMVTEQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.00
Rot. Bonds5

About 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile

5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile (PubChem CID 107927013) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
PubChem CID107927013
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
SMILESCc1ccc(NCCCN2CCOCC2)c(C#N)c1
InChIInChI=1S/C15H21N3O/c1-13-3-4-15(14(11-13)12-16)17-5-2-6-18-7-9-19-10-8-18/h3-4,11,17H,2,5-10H2,1H3
InChIKeyOJFDREFBPMVTEQ-UHFFFAOYSA-N
XLogP2.00
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
CID 139017550
5-methyl-2-(2-piperazin-1-ylethylamino)benzonitrile
CID 114017441
3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107106445
5-formyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 173164163
2-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
2-amino-5-(3-morpholin-4-ylpropylamino)benzonitrile
CID 115499071
6-methyl-N-(3-morpholin-4-ylpropyl)quinolin-4-amine
CID 133466881
4-methyl-3-N-(3-morpholin-4-ylpropyl)benzene-1,3-diamine
CID 55091459
4-[4-(2,5-dimethylphenoxy)butyl]morpholine
CID 2245898
6-methyl-2-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543599

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile?
The IUPAC name of 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile (CID 107927013) is 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile.
What is the SMILES notation for 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile?
The canonical SMILES for 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile is Cc1ccc(NCCCN2CCOCC2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile?
The InChIKey is OJFDREFBPMVTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-13-3-4-15(14(11-13)12-16)17-5-2-6-18-7-9-19-10-8-18/h3-4,11,17H,2,5-10H2,1H3.
What are the key properties of 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile?
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile is sourced from PubChem (CID 107927013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).