4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile

C17H24N4O — CID 68519084

IUPAC4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CN(CCCN)CC(C2)O3)cc1
InChIInChI=1S/C17H24N4O/c18-6-1-7-20-10-16-12-21(13-17(11-20)22-16)9-15-4-2-14(8-19)3-5-15/h2-5,16-17H,1,6-7,9-13,18H2
InChIKeyQEHBJJDEVRNINP-UHFFFAOYSA-N
MW300.41 g/mol
LogP0.79
Rot. Bonds5

About 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile

4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile (PubChem CID 68519084) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
PubChem CID68519084
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CN(CCCN)CC(C2)O3)cc1
InChIInChI=1S/C17H24N4O/c18-6-1-7-20-10-16-12-21(13-17(11-20)22-16)9-15-4-2-14(8-19)3-5-15/h2-5,16-17H,1,6-7,9-13,18H2
InChIKeyQEHBJJDEVRNINP-UHFFFAOYSA-N
XLogP0.79
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride
CID 68523591
N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide
CID 11524559
4-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzonitrile
CID 14881847
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
4-[[2-(aminomethyl)morpholin-4-yl]methyl]benzonitrile
CID 14881842
1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea
CID 11582872
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
CID 79732133
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94193660
2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 24998867

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile (CID 68519084) is 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC3CN(CCCN)CC(C2)O3)cc1.
What is the InChIKey of 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile?
The InChIKey is QEHBJJDEVRNINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c18-6-1-7-20-10-16-12-21(13-17(11-20)22-16)9-15-4-2-14(8-19)3-5-15/h2-5,16-17H,1,6-7,9-13,18H2.
What are the key properties of 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile?
4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile has a molecular weight of 300.41 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 68519084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).