ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine

C14H24BrNO2 — CID 143592739

IUPACethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
SMILESCC.CCOC(=O)Cc1cccc(CBr)c1.CN
InChIInChI=1S/C11H13BrO2.C2H6.CH5N/c1-2-14-11(13)7-9-4-3-5-10(6-9)8-12;2*1-2/h3-6H,2,7-8H2,1H3;1-2H3;2H2,1H3
InChIKeyLQXSGNWYPIXWAZ-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.29
Rot. Bonds4

About ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine

ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine (PubChem CID 143592739) has the molecular formula C14H24BrNO2 and a molecular weight of 318.26 g/mol. Its IUPAC name is ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine.

Molecular Properties

Compound Nameethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
PubChem CID143592739
Molecular FormulaC14H24BrNO2
Molecular Weight318.26 g/mol
Exact Mass317.10
IUPAC Nameethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
SMILESCC.CCOC(=O)Cc1cccc(CBr)c1.CN
InChIInChI=1S/C11H13BrO2.C2H6.CH5N/c1-2-14-11(13)7-9-4-3-5-10(6-9)8-12;2*1-2/h3-6H,2,7-8H2,1H3;1-2H3;2H2,1H3
InChIKeyLQXSGNWYPIXWAZ-UHFFFAOYSA-N
XLogP3.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
ethyl 2-phenylacetate
CID 7590
[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
CID 53216302
ethyl 2-phenylacetate;hydrate
CID 141257001
2-[3-(bromomethyl)phenyl]acetamide
CID 151051771
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134632852
ethyl 2-[3-[4-(dibenzylamino)phenyl]phenyl]acetate
CID 59464307
ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
CID 59127058

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine?
The IUPAC name of ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine (CID 143592739) is ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine.
What is the SMILES notation for ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine?
The canonical SMILES for ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine is CC.CCOC(=O)Cc1cccc(CBr)c1.CN.
What is the InChIKey of ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine?
The InChIKey is LQXSGNWYPIXWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2.C2H6.CH5N/c1-2-14-11(13)7-9-4-3-5-10(6-9)8-12;2*1-2/h3-6H,2,7-8H2,1H3;1-2H3;2H2,1H3.
What are the key properties of ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine?
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine has a molecular weight of 318.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine is sourced from PubChem (CID 143592739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).