3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile

C15H21N3O — CID 107106633

IUPAC3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
SMILESCc1cccc(C#N)c1NC(C)CN1CCOCC1
InChIInChI=1S/C15H21N3O/c1-12-4-3-5-14(10-16)15(12)17-13(2)11-18-6-8-19-9-7-18/h3-5,13,17H,6-9,11H2,1-2H3
InChIKeyCZARUYLXOCUHSK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.00
Rot. Bonds4

About 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile

3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile (PubChem CID 107106633) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
PubChem CID107106633
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
SMILESCc1cccc(C#N)c1NC(C)CN1CCOCC1
InChIInChI=1S/C15H21N3O/c1-12-4-3-5-14(10-16)15(12)17-13(2)11-18-6-8-19-9-7-18/h3-5,13,17H,6-9,11H2,1-2H3
InChIKeyCZARUYLXOCUHSK-UHFFFAOYSA-N
XLogP2.00
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
CID 60965677
3-methyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 107106367
3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107106445
3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133320483
2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile
CID 107107180
4,6-dimethyl-2-(1-morpholin-4-ylpropan-2-ylamino)pyridine-3-carbonitrile
CID 60965079
3-fluoro-2-(1-morpholin-4-ylpropan-2-ylamino)benzoic acid
CID 62648373
3-[1-(1-morpholin-4-ylpropan-2-ylamino)ethyl]benzonitrile
CID 43779519
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480
6-chloro-N-(1-morpholin-4-ylpropan-2-yl)pyridin-2-amine
CID 63586349
3-iodo-N-(1-morpholin-4-ylpropan-2-yl)pyridin-2-amine
CID 75373063
2-(2-cyano-6-methylanilino)-N-propylpropanamide
CID 107106624

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile (CID 107106633) is 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile is Cc1cccc(C#N)c1NC(C)CN1CCOCC1.
What is the InChIKey of 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile?
The InChIKey is CZARUYLXOCUHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12-4-3-5-14(10-16)15(12)17-13(2)11-18-6-8-19-9-7-18/h3-5,13,17H,6-9,11H2,1-2H3.
What are the key properties of 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile?
3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107106633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).