propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate

C15H22BrNO3 — CID 63046203

IUPACpropan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
SMILESCCCNCc1ccc(OCC(=O)OC(C)C)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-4-7-17-9-12-5-6-14(13(16)8-12)19-10-15(18)20-11(2)3/h5-6,8,11,17H,4,7,9-10H2,1-3H3
InChIKeyAKUVNHOZZBWEEN-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.28
Rot. Bonds8

About propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate

propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate (PubChem CID 63046203) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
PubChem CID63046203
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namepropan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
SMILESCCCNCc1ccc(OCC(=O)OC(C)C)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-4-7-17-9-12-5-6-14(13(16)8-12)19-10-15(18)20-11(2)3/h5-6,8,11,17H,4,7,9-10H2,1-3H3
InChIKeyAKUVNHOZZBWEEN-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 63044671
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
CID 55147916
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
CID 63063547
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 114266685
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate (CID 63046203) is propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate is CCCNCc1ccc(OCC(=O)OC(C)C)c(Br)c1.
What is the InChIKey of propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate?
The InChIKey is AKUVNHOZZBWEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-7-17-9-12-5-6-14(13(16)8-12)19-10-15(18)20-11(2)3/h5-6,8,11,17H,4,7,9-10H2,1-3H3.
What are the key properties of propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate?
propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate has a molecular weight of 344.25 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate is sourced from PubChem (CID 63046203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).