5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile

C16H23BrN2O — CID 115961450

IUPAC5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
SMILESCc1cc(Br)cc(CNC(C)C)c1OCCCCC#N
InChIInChI=1S/C16H23BrN2O/c1-12(2)19-11-14-10-15(17)9-13(3)16(14)20-8-6-4-5-7-18/h9-10,12,19H,4-6,8,11H2,1-3H3
InChIKeyJOHYSTQDWYBMRV-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.33
Rot. Bonds8

About 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile

5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile (PubChem CID 115961450) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
PubChem CID115961450
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
SMILESCc1cc(Br)cc(CNC(C)C)c1OCCCCC#N
InChIInChI=1S/C16H23BrN2O/c1-12(2)19-11-14-10-15(17)9-13(3)16(14)20-8-6-4-5-7-18/h9-10,12,19H,4-6,8,11H2,1-3H3
InChIKeyJOHYSTQDWYBMRV-UHFFFAOYSA-N
XLogP4.33
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.33
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

4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805532
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile (CID 115961450) is 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile is Cc1cc(Br)cc(CNC(C)C)c1OCCCCC#N.
What is the InChIKey of 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The InChIKey is JOHYSTQDWYBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12(2)19-11-14-10-15(17)9-13(3)16(14)20-8-6-4-5-7-18/h9-10,12,19H,4-6,8,11H2,1-3H3.
What are the key properties of 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile has a molecular weight of 339.28 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile is sourced from PubChem (CID 115961450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).