[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate

C12H14BrNO3 — CID 174423673

IUPAC[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)c1ccc(Br)cc1CN
InChIInChI=1S/C12H14BrNO3/c1-7(17-8(2)15)12(16)11-4-3-10(13)5-9(11)6-14/h3-5,7H,6,14H2,1-2H3
InChIKeyCEIRXPZTRLTBFE-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.04
Rot. Bonds4

About [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate

[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate (PubChem CID 174423673) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate
PubChem CID174423673
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)c1ccc(Br)cc1CN
InChIInChI=1S/C12H14BrNO3/c1-7(17-8(2)15)12(16)11-4-3-10(13)5-9(11)6-14/h3-5,7H,6,14H2,1-2H3
InChIKeyCEIRXPZTRLTBFE-UHFFFAOYSA-N
XLogP2.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
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[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine
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4-bromo-2-(2-methylpropyl)benzoic acid
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(4-bromo-2-ethylphenyl)methanamine;ethane
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Frequently Asked Questions

What is the IUPAC name of [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate (CID 174423673) is [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)c1ccc(Br)cc1CN.
What is the InChIKey of [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate?
The InChIKey is CEIRXPZTRLTBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7(17-8(2)15)12(16)11-4-3-10(13)5-9(11)6-14/h3-5,7H,6,14H2,1-2H3.
What are the key properties of [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate?
[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate has a molecular weight of 300.15 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 174423673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).