4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile

C20H21IN2O — CID 23961393

IUPAC4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(Cc2cccc(I)c2)CC2CCCO2)cc1
InChIInChI=1S/C20H21IN2O/c21-19-4-1-3-18(11-19)14-23(15-20-5-2-10-24-20)13-17-8-6-16(12-22)7-9-17/h1,3-4,6-9,11,20H,2,5,10,13-15H2
InChIKeyCDHYCSBAAYXIDV-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.34
Rot. Bonds6

About 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile

4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 23961393) has the molecular formula C20H21IN2O and a molecular weight of 432.31 g/mol. Its IUPAC name is 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID23961393
Molecular FormulaC20H21IN2O
Molecular Weight432.31 g/mol
Exact Mass432.07
IUPAC Name4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(Cc2cccc(I)c2)CC2CCCO2)cc1
InChIInChI=1S/C20H21IN2O/c21-19-4-1-3-18(11-19)14-23(15-20-5-2-10-24-20)13-17-8-6-16(12-22)7-9-17/h1,3-4,6-9,11,20H,2,5,10,13-15H2
InChIKeyCDHYCSBAAYXIDV-UHFFFAOYSA-N
XLogP4.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine
CID 23995556
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile
CID 94180328
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818588
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile
CID 77079691
2-[4-[[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzonitrile
CID 60585190
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
4-[ethyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435563
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile (CID 23961393) is 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile is N#Cc1ccc(CN(Cc2cccc(I)c2)CC2CCCO2)cc1.
What is the InChIKey of 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is CDHYCSBAAYXIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O/c21-19-4-1-3-18(11-19)14-23(15-20-5-2-10-24-20)13-17-8-6-16(12-22)7-9-17/h1,3-4,6-9,11,20H,2,5,10,13-15H2.
What are the key properties of 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile?
4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 432.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 23961393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).