3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline

C13H16BrNO — CID 104806440

IUPAC3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
SMILESCC#CCCNc1cccc(Br)c1COC
InChIInChI=1S/C13H16BrNO/c1-3-4-5-9-15-13-8-6-7-12(14)11(13)10-16-2/h6-8,15H,5,9-10H2,1-2H3
InChIKeyYURSZIDSLJDLFD-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.42
Rot. Bonds5

About 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline

3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline (PubChem CID 104806440) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
PubChem CID104806440
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
SMILESCC#CCCNc1cccc(Br)c1COC
InChIInChI=1S/C13H16BrNO/c1-3-4-5-9-15-13-8-6-7-12(14)11(13)10-16-2/h6-8,15H,5,9-10H2,1-2H3
InChIKeyYURSZIDSLJDLFD-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline (CID 104806440) is 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline is CC#CCCNc1cccc(Br)c1COC.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline?
The InChIKey is YURSZIDSLJDLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-3-4-5-9-15-13-8-6-7-12(14)11(13)10-16-2/h6-8,15H,5,9-10H2,1-2H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline?
3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline has a molecular weight of 282.18 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline is sourced from PubChem (CID 104806440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).