4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride

C17H18Cl2N2O — CID 54580934

IUPAC4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride
SMILESCNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl
InChIInChI=1S/C17H17ClN2O.ClH/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19;/h2-8,11,16,20H,9-10H2,1H3;1H/t16-;/m1./s1
InChIKeyXFORHSSANNSJHD-PKLMIRHRSA-N
MW337.25 g/mol
LogP4.36
Rot. Bonds6

About 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride

4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride (PubChem CID 54580934) has the molecular formula C17H18Cl2N2O and a molecular weight of 337.25 g/mol. Its IUPAC name is 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride
PubChem CID54580934
Molecular FormulaC17H18Cl2N2O
Molecular Weight337.25 g/mol
Exact Mass336.08
IUPAC Name4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride
SMILESCNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl
InChIInChI=1S/C17H17ClN2O.ClH/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19;/h2-8,11,16,20H,9-10H2,1H3;1H/t16-;/m1./s1
InChIKeyXFORHSSANNSJHD-PKLMIRHRSA-N
XLogP4.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride?
The IUPAC name of 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride (CID 54580934) is 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride?
The canonical SMILES for 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride is CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl.
What is the InChIKey of 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride?
The InChIKey is XFORHSSANNSJHD-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H17ClN2O.ClH/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19;/h2-8,11,16,20H,9-10H2,1H3;1H/t16-;/m1./s1.
What are the key properties of 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride?
4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride has a molecular weight of 337.25 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 54580934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).