5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline

C13H20BrNO2 — CID 103178607

IUPAC5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline
SMILESCOCCCOCCNc1cc(Br)ccc1C
InChIInChI=1S/C13H20BrNO2/c1-11-4-5-12(14)10-13(11)15-6-9-17-8-3-7-16-2/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyUDUCMUUFKLRTFG-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.22
Rot. Bonds8

About 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline

5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline (PubChem CID 103178607) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline
PubChem CID103178607
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline
SMILESCOCCCOCCNc1cc(Br)ccc1C
InChIInChI=1S/C13H20BrNO2/c1-11-4-5-12(14)10-13(11)15-6-9-17-8-3-7-16-2/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyUDUCMUUFKLRTFG-UHFFFAOYSA-N
XLogP3.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.22
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-bromo-N-(2-methoxyethyl)-2-methylaniline
CID 43806040
5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178584
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
N-[2-(3-methoxypropoxy)ethyl]-2,3-dimethylaniline
CID 103178461
5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193
4-bromo-2-N-(3-methoxypropyl)benzene-1,2-diamine
CID 65343412
4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 65342774
N-(5-bromo-2-methylphenyl)-3-methoxypropane-1-sulfonamide
CID 55171348
4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
CID 55195414
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine
CID 138465990

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline?
The IUPAC name of 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline (CID 103178607) is 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline?
The canonical SMILES for 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline is COCCCOCCNc1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline?
The InChIKey is UDUCMUUFKLRTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-11-4-5-12(14)10-13(11)15-6-9-17-8-3-7-16-2/h4-5,10,15H,3,6-9H2,1-2H3.
What are the key properties of 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline?
5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline has a molecular weight of 302.21 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline is sourced from PubChem (CID 103178607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).