2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile

C15H22N2O — CID 63327073

IUPAC2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
SMILESCc1ccc(OC(C)C#N)c(CNCC(C)C)c1
InChIInChI=1S/C15H22N2O/c1-11(2)9-17-10-14-7-12(3)5-6-15(14)18-13(4)8-16/h5-7,11,13,17H,9-10H2,1-4H3
InChIKeyBTCWYGGQDKWACC-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.03
Rot. Bonds6

About 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile

2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile (PubChem CID 63327073) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
PubChem CID63327073
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
SMILESCc1ccc(OC(C)C#N)c(CNCC(C)C)c1
InChIInChI=1S/C15H22N2O/c1-11(2)9-17-10-14-7-12(3)5-6-15(14)18-13(4)8-16/h5-7,11,13,17H,9-10H2,1-4H3
InChIKeyBTCWYGGQDKWACC-UHFFFAOYSA-N
XLogP3.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 107696719
methyl 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanoate
CID 63327028
2-[4-fluoro-2-(methylaminomethyl)phenoxy]propanenitrile
CID 107695075
N-[[2-(3-fluoropropoxy)-5-methylphenyl]methyl]-2-methylpropan-1-amine
CID 81106035
N-[[2-(ethoxymethoxy)-5-methylphenyl]methyl]-2-methylpropan-1-amine
CID 65369408
2-methyl-N-[[5-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63327030
2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 55147794
propan-2-yl 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63326690
1-[[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211448
N-[(2-cyclohex-2-en-1-yloxy-5-methylphenyl)methyl]-2-methylpropan-1-amine
CID 114619845
N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114855144
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile
CID 63651183

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile (CID 63327073) is 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile is Cc1ccc(OC(C)C#N)c(CNCC(C)C)c1.
What is the InChIKey of 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The InChIKey is BTCWYGGQDKWACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(2)9-17-10-14-7-12(3)5-6-15(14)18-13(4)8-16/h5-7,11,13,17H,9-10H2,1-4H3.
What are the key properties of 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile is sourced from PubChem (CID 63327073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).