2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile

C19H26FN5O — CID 22884186

IUPAC2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile
SMILESCNC(NC[C@@H]1CC[C@@H](CN(C)Cc2ccc(F)cc2)O1)C(C#N)C#N
InChIInChI=1S/C19H26FN5O/c1-23-19(15(9-21)10-22)24-11-17-7-8-18(26-17)13-25(2)12-14-3-5-16(20)6-4-14/h3-6,15,17-19,23-24H,7-8,11-13H2,1-2H3/t17-,18-,19?/m0/s1
InChIKeyZBFLCWYMNUDPQN-ADUPEVMXSA-N
MW359.45 g/mol
LogP1.60
Rot. Bonds9

About 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile

2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile (PubChem CID 22884186) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile
PubChem CID22884186
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile
SMILESCNC(NC[C@@H]1CC[C@@H](CN(C)Cc2ccc(F)cc2)O1)C(C#N)C#N
InChIInChI=1S/C19H26FN5O/c1-23-19(15(9-21)10-22)24-11-17-7-8-18(26-17)13-25(2)12-14-3-5-16(20)6-4-14/h3-6,15,17-19,23-24H,7-8,11-13H2,1-2H3/t17-,18-,19?/m0/s1
InChIKeyZBFLCWYMNUDPQN-ADUPEVMXSA-N
XLogP1.60
TPSA84.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile with MolForge

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Related Compounds

(3-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746777
(4-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746785
(2-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746787
1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
CID 832718
(3-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3156813
3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
CID 97459794
(4-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3156807
(2-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3156806
1-[2-[Benzyl(methyl)amino]propyl]-3-(oxolan-2-ylmethyl)urea
CID 72137066
2-[[[4-[(4-Fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile
CID 18918091
2-[[[4-[(4-Fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile
CID 18918093
2-[[3-[(4-Fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile
CID 18918109

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile?
The IUPAC name of 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile (CID 22884186) is 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile.
What is the SMILES notation for 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile?
The canonical SMILES for 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile is CNC(NC[C@@H]1CC[C@@H](CN(C)Cc2ccc(F)cc2)O1)C(C#N)C#N.
What is the InChIKey of 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile?
The InChIKey is ZBFLCWYMNUDPQN-ADUPEVMXSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-23-19(15(9-21)10-22)24-11-17-7-8-18(26-17)13-25(2)12-14-3-5-16(20)6-4-14/h3-6,15,17-19,23-24H,7-8,11-13H2,1-2H3/t17-,18-,19?/m0/s1.
What are the key properties of 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile?
2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile has a molecular weight of 359.45 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylamino]-(methylamino)methyl]propanedinitrile is sourced from PubChem (CID 22884186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).