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

C15H21N3O — CID 107106445

IUPAC3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
SMILESCc1cccc(C#N)c1NCCCN1CCOCC1
InChIInChI=1S/C15H21N3O/c1-13-4-2-5-14(12-16)15(13)17-6-3-7-18-8-10-19-11-9-18/h2,4-5,17H,3,6-11H2,1H3
InChIKeyJCRROFUEDAFZBX-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.00
Rot. Bonds5

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

3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile (PubChem CID 107106445) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
PubChem CID107106445
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
SMILESCc1cccc(C#N)c1NCCCN1CCOCC1
InChIInChI=1S/C15H21N3O/c1-13-4-2-5-14(12-16)15(13)17-6-3-7-18-8-10-19-11-9-18/h2,4-5,17H,3,6-11H2,1H3
InChIKeyJCRROFUEDAFZBX-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

3-methyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 107106367
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
2-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2,6-dimethyl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 62331138
3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
CID 107106633
2-methyl-6-(2-morpholin-4-ylethylamino)benzonitrile
CID 114003078
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 102604967
2-(hex-5-ynylamino)-3-methylbenzonitrile
CID 106213521
2-amino-5-(3-morpholin-4-ylpropylamino)benzonitrile
CID 115499071

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile?
The IUPAC name of 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile (CID 107106445) is 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile.
What is the SMILES notation for 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile?
The canonical SMILES for 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile is Cc1cccc(C#N)c1NCCCN1CCOCC1.
What is the InChIKey of 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile?
The InChIKey is JCRROFUEDAFZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-13-4-2-5-14(12-16)15(13)17-6-3-7-18-8-10-19-11-9-18/h2,4-5,17H,3,6-11H2,1H3.
What are the key properties of 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile?
3-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 3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile is sourced from PubChem (CID 107106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).