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

C14H19BrN2O — CID 112620091

IUPAC5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
SMILESCNCc1cc(Br)cc(C)c1OCCCCC#N
InChIInChI=1S/C14H19BrN2O/c1-11-8-13(15)9-12(10-17-2)14(11)18-7-5-3-4-6-16/h8-9,17H,3-5,7,10H2,1-2H3
InChIKeyOCPIYNREOUGASW-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.55
Rot. Bonds7

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

5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile (PubChem CID 112620091) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
PubChem CID112620091
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
SMILESCNCc1cc(Br)cc(C)c1OCCCCC#N
InChIInChI=1S/C14H19BrN2O/c1-11-8-13(15)9-12(10-17-2)14(11)18-7-5-3-4-6-16/h8-9,17H,3-5,7,10H2,1-2H3
InChIKeyOCPIYNREOUGASW-UHFFFAOYSA-N
XLogP3.55
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.55
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-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
CID 115960998

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile?
The IUPAC name of 5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile (CID 112620091) is 5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile is CNCc1cc(Br)cc(C)c1OCCCCC#N.
What is the InChIKey of 5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile?
The InChIKey is OCPIYNREOUGASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-11-8-13(15)9-12(10-17-2)14(11)18-7-5-3-4-6-16/h8-9,17H,3-5,7,10H2,1-2H3.
What are the key properties of 5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile?
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile has a molecular weight of 311.22 g/mol, XLogP of 3.55, 7 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-(methylaminomethyl)phenoxy]pentanenitrile is sourced from PubChem (CID 112620091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).