3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile

C15H18Cl2N2O — CID 75373487

IUPAC3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cc(Cl)ccc1Cl)CC1CCOC1
InChIInChI=1S/C15H18Cl2N2O/c16-14-2-3-15(17)13(8-14)10-19(6-1-5-18)9-12-4-7-20-11-12/h2-3,8,12H,1,4,6-7,9-11H2
InChIKeyZFQMKTFHHSKSFI-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.75
Rot. Bonds6

About 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile

3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile (PubChem CID 75373487) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
PubChem CID75373487
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cc(Cl)ccc1Cl)CC1CCOC1
InChIInChI=1S/C15H18Cl2N2O/c16-14-2-3-15(17)13(8-14)10-19(6-1-5-18)9-12-4-7-20-11-12/h2-3,8,12H,1,4,6-7,9-11H2
InChIKeyZFQMKTFHHSKSFI-UHFFFAOYSA-N
XLogP3.75
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100642111
3-[(4-chloro-2-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100637311
3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 95633268
3-[(3-methoxyphenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 56794343
3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95312101
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 97219412
3-[2-cyclopentylethyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 96509650
N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine
CID 96982783
N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95598099
3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 65317902
N-[(2,5-dichlorophenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106640868
3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 75524254

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile (CID 75373487) is 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cc(Cl)ccc1Cl)CC1CCOC1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile?
The InChIKey is ZFQMKTFHHSKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c16-14-2-3-15(17)13(8-14)10-19(6-1-5-18)9-12-4-7-20-11-12/h2-3,8,12H,1,4,6-7,9-11H2.
What are the key properties of 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile?
3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile has a molecular weight of 313.23 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 75373487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).