3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine

C13H19BrClNO — CID 2296644

IUPAC3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESCc1cc(Cl)c(OCCCNC(C)C)c(Br)c1
InChIInChI=1S/C13H19BrClNO/c1-9(2)16-5-4-6-17-13-11(14)7-10(3)8-12(13)15/h7-9,16H,4-6H2,1-3H3
InChIKeyUGKBGGYFTMCOCN-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.18
Rot. Bonds6

About 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine

3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 2296644) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID2296644
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESCc1cc(Cl)c(OCCCNC(C)C)c(Br)c1
InChIInChI=1S/C13H19BrClNO/c1-9(2)16-5-4-6-17-13-11(14)7-10(3)8-12(13)15/h7-9,16H,4-6H2,1-3H3
InChIKeyUGKBGGYFTMCOCN-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 54.18
H-Bond Donors ≤ 51
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 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine (CID 2296644) is 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine is Cc1cc(Cl)c(OCCCNC(C)C)c(Br)c1.
What is the InChIKey of 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is UGKBGGYFTMCOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-9(2)16-5-4-6-17-13-11(14)7-10(3)8-12(13)15/h7-9,16H,4-6H2,1-3H3.
What are the key properties of 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine?
3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 320.66 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chloro-4-methylphenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 2296644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).