4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine

C14H22BrNO — CID 2183632

IUPAC4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine
SMILESCc1cc(C)c(OCCCCN(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-11-9-12(2)14(13(15)10-11)17-8-6-5-7-16(3)4/h9-10H,5-8H2,1-4H3
InChIKeyVPSYKLOMCHOCKO-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.79
Rot. Bonds6

About 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine

4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine (PubChem CID 2183632) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine
PubChem CID2183632
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine
SMILESCc1cc(C)c(OCCCCN(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-11-9-12(2)14(13(15)10-11)17-8-6-5-7-16(3)4/h9-10H,5-8H2,1-4H3
InChIKeyVPSYKLOMCHOCKO-UHFFFAOYSA-N
XLogP3.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine (CID 2183632) is 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine is Cc1cc(C)c(OCCCCN(C)C)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine?
The InChIKey is VPSYKLOMCHOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-11-9-12(2)14(13(15)10-11)17-8-6-5-7-16(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine?
4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,6-dimethylphenoxy)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 2183632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).