4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile

C18H20N2O2 — CID 54583932

IUPAC4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
SMILESCNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1
InChIKeyYHAUZLJCBAELMT-QGZVFWFLSA-N
MW296.37 g/mol
LogP3.30
Rot. Bonds7

About 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile

4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile (PubChem CID 54583932) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
PubChem CID54583932
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
SMILESCNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1
InChIKeyYHAUZLJCBAELMT-QGZVFWFLSA-N
XLogP3.30
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile
CID 81306039
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;3-[(2-methoxyphenyl)methoxy]-N-methyl-3-phenylpropan-1-amine
CID 161266462
4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
CID 10292891
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685
N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
CID 87730579
(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 45262226

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile?
The IUPAC name of 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile (CID 54583932) is 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile?
The canonical SMILES for 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile is CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.
What is the InChIKey of 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile?
The InChIKey is YHAUZLJCBAELMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile?
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile is sourced from PubChem (CID 54583932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).