4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile

C16H23BrN2O — CID 115961537

IUPAC4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
SMILESCc1cc(Br)cc(CNCC(C)C)c1OCCCC#N
InChIInChI=1S/C16H23BrN2O/c1-12(2)10-19-11-14-9-15(17)8-13(3)16(14)20-7-5-4-6-18/h8-9,12,19H,4-5,7,10-11H2,1-3H3
InChIKeyBQDIAVIOMGFJNW-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.19
Rot. Bonds8

About 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile

4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile (PubChem CID 115961537) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
PubChem CID115961537
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
SMILESCc1cc(Br)cc(CNCC(C)C)c1OCCCC#N
InChIInChI=1S/C16H23BrN2O/c1-12(2)10-19-11-14-9-15(17)8-13(3)16(14)20-7-5-4-6-18/h8-9,12,19H,4-5,7,10-11H2,1-3H3
InChIKeyBQDIAVIOMGFJNW-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
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

5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112620401
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061854
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 112620396
5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63061507
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 115961499

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile (CID 115961537) is 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile is Cc1cc(Br)cc(CNCC(C)C)c1OCCCC#N.
What is the InChIKey of 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The InChIKey is BQDIAVIOMGFJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12(2)10-19-11-14-9-15(17)8-13(3)16(14)20-7-5-4-6-18/h8-9,12,19H,4-5,7,10-11H2,1-3H3.
What are the key properties of 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile has a molecular weight of 339.28 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 115961537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).