benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride

C13H19ClN2 — CID 10752468

IUPACbenzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride
SMILESCC[C@@H](C)[C@H](C#N)[NH2+]Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H18N2.ClH/c1-3-11(2)13(9-14)15-10-12-7-5-4-6-8-12;/h4-8,11,13,15H,3,10H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyCOEDWUQLTPIGTK-YLAFAASESA-N
MW238.76 g/mol
LogP-1.31
Rot. Bonds5

About benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride

benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride (PubChem CID 10752468) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride
PubChem CID10752468
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Namebenzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride
SMILESCC[C@@H](C)[C@H](C#N)[NH2+]Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H18N2.ClH/c1-3-11(2)13(9-14)15-10-12-7-5-4-6-8-12;/h4-8,11,13,15H,3,10H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyCOEDWUQLTPIGTK-YLAFAASESA-N
XLogP-1.31
TPSA40.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride?
The IUPAC name of benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride (CID 10752468) is benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride.
What is the SMILES notation for benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride?
The canonical SMILES for benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride is CC[C@@H](C)[C@H](C#N)[NH2+]Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride?
The InChIKey is COEDWUQLTPIGTK-YLAFAASESA-N. The full InChI is InChI=1S/C13H18N2.ClH/c1-3-11(2)13(9-14)15-10-12-7-5-4-6-8-12;/h4-8,11,13,15H,3,10H2,1-2H3;1H/t11-,13+;/m1./s1.
What are the key properties of benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride?
benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride has a molecular weight of 238.76 g/mol, XLogP of -1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride is sourced from PubChem (CID 10752468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).