4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile

C23H24N2O2 — CID 11545004

IUPAC4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile
SMILESCC(C(O)c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)N(C)C
InChIInChI=1S/C23H24N2O2/c1-16(25(2)3)23(26)21-9-8-20-13-22(11-10-19(20)12-21)27-15-18-6-4-17(14-24)5-7-18/h4-13,16,23,26H,15H2,1-3H3
InChIKeyBBJBQNJGBJZOQR-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.27
Rot. Bonds6

About 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile

4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile (PubChem CID 11545004) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile
PubChem CID11545004
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile
SMILESCC(C(O)c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)N(C)C
InChIInChI=1S/C23H24N2O2/c1-16(25(2)3)23(26)21-9-8-20-13-22(11-10-19(20)12-21)27-15-18-6-4-17(14-24)5-7-18/h4-13,16,23,26H,15H2,1-3H3
InChIKeyBBJBQNJGBJZOQR-UHFFFAOYSA-N
XLogP4.27
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(7-hydroxynaphthalen-2-yl)oxymethyl]benzonitrile
CID 43326483
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 84881337
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile
CID 95625791
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid
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4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 2089139

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile (CID 11545004) is 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile is CC(C(O)c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)N(C)C.
What is the InChIKey of 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile?
The InChIKey is BBJBQNJGBJZOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-16(25(2)3)23(26)21-9-8-20-13-22(11-10-19(20)12-21)27-15-18-6-4-17(14-24)5-7-18/h4-13,16,23,26H,15H2,1-3H3.
What are the key properties of 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile?
4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile has a molecular weight of 360.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(dimethylamino)-1-hydroxypropyl]naphthalen-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 11545004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).