4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile

C14H18N4O2 — CID 104712293

IUPAC4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile
SMILESN#Cc1ccc(N)c(NCCC(=O)N2CCOCC2)c1
InChIInChI=1S/C14H18N4O2/c15-10-11-1-2-12(16)13(9-11)17-4-3-14(19)18-5-7-20-8-6-18/h1-2,9,17H,3-8,16H2
InChIKeyVKVCQRWCIUAWTR-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.80
Rot. Bonds4

About 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile

4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile (PubChem CID 104712293) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile
PubChem CID104712293
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile
SMILESN#Cc1ccc(N)c(NCCC(=O)N2CCOCC2)c1
InChIInChI=1S/C14H18N4O2/c15-10-11-1-2-12(16)13(9-11)17-4-3-14(19)18-5-7-20-8-6-18/h1-2,9,17H,3-8,16H2
InChIKeyVKVCQRWCIUAWTR-UHFFFAOYSA-N
XLogP0.80
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
3-(3-aminoanilino)-1-morpholin-4-ylpropan-1-one
CID 113411257
2-(4-cyanophenoxy)-N-(3-morpholin-4-yl-3-oxopropyl)propanamide
CID 42951632
3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 106749558
6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 115576194
4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
CID 56796714
2-amino-5-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 115597294
4-amino-3-(3-hydroxybutylamino)benzonitrile
CID 104712041
N-(2-aminophenyl)-4-morpholin-4-yl-4-oxobutanamide
CID 119422749
3-[(3-chloro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 112697162
6-[(3-oxo-3-piperidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 112685210
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile (CID 104712293) is 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile is N#Cc1ccc(N)c(NCCC(=O)N2CCOCC2)c1.
What is the InChIKey of 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile?
The InChIKey is VKVCQRWCIUAWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-10-11-1-2-12(16)13(9-11)17-4-3-14(19)18-5-7-20-8-6-18/h1-2,9,17H,3-8,16H2.
What are the key properties of 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile?
4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile is sourced from PubChem (CID 104712293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).