4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile

C16H24N2O2 — CID 65252752

IUPAC4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
SMILESCOc1cc(CC(C)N)ccc1OCCC(C)(C)C#N
InChIInChI=1S/C16H24N2O2/c1-12(18)9-13-5-6-14(15(10-13)19-4)20-8-7-16(2,3)11-17/h5-6,10,12H,7-9,18H2,1-4H3
InChIKeyIOEJXAHZHFALKS-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.90
Rot. Bonds7

About 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile

4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65252752) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
PubChem CID65252752
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
SMILESCOc1cc(CC(C)N)ccc1OCCC(C)(C)C#N
InChIInChI=1S/C16H24N2O2/c1-12(18)9-13-5-6-14(15(10-13)19-4)20-8-7-16(2,3)11-17/h5-6,10,12H,7-9,18H2,1-4H3
InChIKeyIOEJXAHZHFALKS-UHFFFAOYSA-N
XLogP2.90
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713619
1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
CID 170864443
4-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252741
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
4-[2-(2-aminopropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252386
1-(3-methoxy-4-prop-2-enoxyphenyl)propan-2-amine
CID 60906895
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine
CID 170864453
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
1-[3-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66039492
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-amine
CID 61494131

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile (CID 65252752) is 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile is COc1cc(CC(C)N)ccc1OCCC(C)(C)C#N.
What is the InChIKey of 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is IOEJXAHZHFALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(18)9-13-5-6-14(15(10-13)19-4)20-8-7-16(2,3)11-17/h5-6,10,12H,7-9,18H2,1-4H3.
What are the key properties of 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile?
4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 276.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65252752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).