2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile

C17H26N2O2 — CID 65247087

IUPAC2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile
SMILESCCCOc1ccc(CNC)c(OCCC(C)(C)C#N)c1
InChIInChI=1S/C17H26N2O2/c1-5-9-20-15-7-6-14(12-19-4)16(11-15)21-10-8-17(2,3)13-18/h6-7,11,19H,5,8-10,12H2,1-4H3
InChIKeyPAABZMYDPDITIT-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.51
Rot. Bonds9

About 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile

2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile (PubChem CID 65247087) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile
PubChem CID65247087
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile
SMILESCCCOc1ccc(CNC)c(OCCC(C)(C)C#N)c1
InChIInChI=1S/C17H26N2O2/c1-5-9-20-15-7-6-14(12-19-4)16(11-15)21-10-8-17(2,3)13-18/h6-7,11,19H,5,8-10,12H2,1-4H3
InChIKeyPAABZMYDPDITIT-UHFFFAOYSA-N
XLogP3.51
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252883
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827
1-(2-methoxy-4-propoxyphenyl)-N-methylmethanamine
CID 43472287
N-[(2,4-dipropoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63062146
1-[2-(3-ethoxypropoxy)-4-propoxyphenyl]-N-methylmethanamine
CID 65176070
4-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246931
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
N-methyl-1-[4-propoxy-2-(pyrimidin-2-ylmethoxy)phenyl]methanamine
CID 62700076
4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
N-methyl-1-(2-methyl-4-propoxyphenyl)methanamine
CID 82553666
2-methyl-N-[(2-prop-2-enoxy-4-propoxyphenyl)methyl]propan-2-amine
CID 63062650

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile (CID 65247087) is 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile is CCCOc1ccc(CNC)c(OCCC(C)(C)C#N)c1.
What is the InChIKey of 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile?
The InChIKey is PAABZMYDPDITIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-9-20-15-7-6-14(12-19-4)16(11-15)21-10-8-17(2,3)13-18/h6-7,11,19H,5,8-10,12H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile?
2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile has a molecular weight of 290.41 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile is sourced from PubChem (CID 65247087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).