[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine

C13H20BrNO2 — CID 112619829

IUPAC[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
SMILESCCOCCCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C13H20BrNO2/c1-3-16-5-4-6-17-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9,15H2,1-2H3
InChIKeyWIJSFUXNTLMDML-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.02
Rot. Bonds7

About [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine

[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine (PubChem CID 112619829) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
PubChem CID112619829
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
SMILESCCOCCCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C13H20BrNO2/c1-3-16-5-4-6-17-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9,15H2,1-2H3
InChIKeyWIJSFUXNTLMDML-UHFFFAOYSA-N
XLogP3.02
TPSA44.48 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 ≤ 53.02
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-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine
CID 113473487
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647
4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
CID 112619951
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine?
The IUPAC name of [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine (CID 112619829) is [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine?
The canonical SMILES for [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine is CCOCCCOc1c(C)cc(Br)cc1CN.
What is the InChIKey of [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine?
The InChIKey is WIJSFUXNTLMDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-3-16-5-4-6-17-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9,15H2,1-2H3.
What are the key properties of [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine?
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine has a molecular weight of 302.21 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine is sourced from PubChem (CID 112619829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).