methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate

C13H18BrNO3 — CID 135304382

IUPACmethyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(C)CCCN
InChIInChI=1S/C13H18BrNO3/c1-9(4-3-7-15)18-12-6-5-10(14)8-11(12)13(16)17-2/h5-6,8-9H,3-4,7,15H2,1-2H3
InChIKeyPLPHUHLNXOYYRX-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.74
Rot. Bonds6

About methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate

methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate (PubChem CID 135304382) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate.

Molecular Properties

Compound Namemethyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate
PubChem CID135304382
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(C)CCCN
InChIInChI=1S/C13H18BrNO3/c1-9(4-3-7-15)18-12-6-5-10(14)8-11(12)13(16)17-2/h5-6,8-9H,3-4,7,15H2,1-2H3
InChIKeyPLPHUHLNXOYYRX-UHFFFAOYSA-N
XLogP2.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
CID 135304376
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434
4-(4-bromo-2-methylphenoxy)pentan-1-amine
CID 63217030
methyl 2-(4-aminopentoxy)-5-bromobenzoate
CID 135304284
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
CID 94158655
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
4-(4-bromo-2-chlorophenoxy)pentanehydrazide
CID 63574538

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate?
The IUPAC name of methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate (CID 135304382) is methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate.
What is the SMILES notation for methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate?
The canonical SMILES for methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate is COC(=O)c1cc(Br)ccc1OC(C)CCCN.
What is the InChIKey of methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate?
The InChIKey is PLPHUHLNXOYYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(4-3-7-15)18-12-6-5-10(14)8-11(12)13(16)17-2/h5-6,8-9H,3-4,7,15H2,1-2H3.
What are the key properties of methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate?
methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate has a molecular weight of 316.19 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate is sourced from PubChem (CID 135304382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).