6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile

C17H25BrN2O — CID 106713619

IUPAC6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(N)Cc1ccc(OCCCCC(C)(C)C#N)c(Br)c1
InChIInChI=1S/C17H25BrN2O/c1-13(20)10-14-6-7-16(15(18)11-14)21-9-5-4-8-17(2,3)12-19/h6-7,11,13H,4-5,8-10,20H2,1-3H3
InChIKeyWNLWAWBZBPWPRE-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.44
Rot. Bonds8

About 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile

6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106713619) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
PubChem CID106713619
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(N)Cc1ccc(OCCCCC(C)(C)C#N)c(Br)c1
InChIInChI=1S/C17H25BrN2O/c1-13(20)10-14-6-7-16(15(18)11-14)21-9-5-4-8-17(2,3)12-19/h6-7,11,13H,4-5,8-10,20H2,1-3H3
InChIKeyWNLWAWBZBPWPRE-UHFFFAOYSA-N
XLogP4.44
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
CID 104648836
4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252752
1-[3-bromo-4-(2-fluoroethoxy)phenyl]propan-2-amine
CID 80696097
6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713599
6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708861
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708771
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
4-[2-(2-aminopropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252386
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile (CID 106713619) is 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile is CC(N)Cc1ccc(OCCCCC(C)(C)C#N)c(Br)c1.
What is the InChIKey of 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is WNLWAWBZBPWPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13(20)10-14-6-7-16(15(18)11-14)21-9-5-4-8-17(2,3)12-19/h6-7,11,13H,4-5,8-10,20H2,1-3H3.
What are the key properties of 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile?
6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 353.30 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).