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

C22H24N2O — CID 87017036

IUPAC2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN(CC2CCOC2)C2CC2)cc1
InChIInChI=1S/C22H24N2O/c23-13-20-3-1-2-4-22(20)19-7-5-17(6-8-19)14-24(21-9-10-21)15-18-11-12-25-16-18/h1-8,18,21H,9-12,14-16H2
InChIKeyOLUCGKVXTAHLPW-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.23
Rot. Bonds6

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

2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile (PubChem CID 87017036) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile
PubChem CID87017036
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN(CC2CCOC2)C2CC2)cc1
InChIInChI=1S/C22H24N2O/c23-13-20-3-1-2-4-22(20)19-7-5-17(6-8-19)14-24(21-9-10-21)15-18-11-12-25-16-18/h1-8,18,21H,9-12,14-16H2
InChIKeyOLUCGKVXTAHLPW-UHFFFAOYSA-N
XLogP4.23
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-N-[[(3R)-oxolan-3-yl]methyl]cyclopropanamine
CID 51964622
2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
CID 90994167
N-(1H-indol-5-ylmethyl)-N-[[(3R)-oxolan-3-yl]methyl]cyclopropanamine
CID 124758127
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[[(3R)-oxolan-3-yl]methyl]cyclopropanamine
CID 94828168
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile
CID 16618114
2-[4-[[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzonitrile
CID 60585190
[4-(2-cyanophenyl)phenyl]methylazanium
CID 34364496
2-[methyl(oxolan-3-ylmethyl)amino]pyridine-3-carbonitrile
CID 71862352
N-[(4-methoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)piperidin-4-amine
CID 46962663
2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-N-phenylacetamide
CID 51728486
3-cyano-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide
CID 47209992
4-(2-cyanophenyl)-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 44572047

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile (CID 87017036) is 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN(CC2CCOC2)C2CC2)cc1.
What is the InChIKey of 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile?
The InChIKey is OLUCGKVXTAHLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c23-13-20-3-1-2-4-22(20)19-7-5-17(6-8-19)14-24(21-9-10-21)15-18-11-12-25-16-18/h1-8,18,21H,9-12,14-16H2.
What are the key properties of 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile?
2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile has a molecular weight of 332.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[cyclopropyl(oxolan-3-ylmethyl)amino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 87017036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).