5-bromo-N-methyl-2,4-dipropoxyaniline

C13H20BrNO2 — CID 82550683

IUPAC5-bromo-N-methyl-2,4-dipropoxyaniline
SMILESCCCOc1cc(OCCC)c(NC)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-4-6-16-12-9-13(17-7-5-2)11(15-3)8-10(12)14/h8-9,15H,4-7H2,1-3H3
InChIKeyGSORJHSOHNOSJT-UHFFFAOYSA-N
MW302.21 g/mol
LogP4.07
Rot. Bonds7

About 5-bromo-N-methyl-2,4-dipropoxyaniline

5-bromo-N-methyl-2,4-dipropoxyaniline (PubChem CID 82550683) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-bromo-N-methyl-2,4-dipropoxyaniline.

Molecular Properties

Compound Name5-bromo-N-methyl-2,4-dipropoxyaniline
PubChem CID82550683
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name5-bromo-N-methyl-2,4-dipropoxyaniline
SMILESCCCOc1cc(OCCC)c(NC)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-4-6-16-12-9-13(17-7-5-2)11(15-3)8-10(12)14/h8-9,15H,4-7H2,1-3H3
InChIKeyGSORJHSOHNOSJT-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N,5-dimethyl-2-propoxyaniline
CID 82263415
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
5-tert-butyl-N-methyl-2-propoxyaniline
CID 82264393
1,2,4-tribromo-5-butoxybenzene
CID 101293487
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
4-bromo-2-fluoro-5-propoxyaniline
CID 13281431
2,3,6,7-tetrapropoxyanthracene
CID 102343273
1,2,3,4,5-pentapropoxybenzene
CID 91365553
1-bromo-2,4-difluoro-5-propoxybenzene
CID 125115840
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2,4-dipropoxyaniline?
The IUPAC name of 5-bromo-N-methyl-2,4-dipropoxyaniline (CID 82550683) is 5-bromo-N-methyl-2,4-dipropoxyaniline.
What is the SMILES notation for 5-bromo-N-methyl-2,4-dipropoxyaniline?
The canonical SMILES for 5-bromo-N-methyl-2,4-dipropoxyaniline is CCCOc1cc(OCCC)c(NC)cc1Br.
What is the InChIKey of 5-bromo-N-methyl-2,4-dipropoxyaniline?
The InChIKey is GSORJHSOHNOSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-6-16-12-9-13(17-7-5-2)11(15-3)8-10(12)14/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 5-bromo-N-methyl-2,4-dipropoxyaniline?
5-bromo-N-methyl-2,4-dipropoxyaniline has a molecular weight of 302.21 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2,4-dipropoxyaniline is sourced from PubChem (CID 82550683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).