2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide

C15H19BrN2O3 — CID 60906103

IUPAC2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1c(Br)cc(CCN)cc1OC
InChIInChI=1S/C15H19BrN2O3/c1-4-7-18-15(19)10(2)21-14-12(16)8-11(5-6-17)9-13(14)20-3/h1,8-10H,5-7,17H2,2-3H3,(H,18,19)
InChIKeyRTKLAXVAAOCFEW-UHFFFAOYSA-N
MW355.23 g/mol
LogP1.48
Rot. Bonds7

About 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide

2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide (PubChem CID 60906103) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
PubChem CID60906103
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1c(Br)cc(CCN)cc1OC
InChIInChI=1S/C15H19BrN2O3/c1-4-7-18-15(19)10(2)21-14-12(16)8-11(5-6-17)9-13(14)20-3/h1,8-10H,5-7,17H2,2-3H3,(H,18,19)
InChIKeyRTKLAXVAAOCFEW-UHFFFAOYSA-N
XLogP1.48
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60890045
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 104666760
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-(2-methoxyethyl)propanamide
CID 107739572
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
CID 43622242
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-propan-2-ylpropanamide
CID 107739613
2-[4-(aminomethyl)-2-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60878492
2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]-N-prop-2-ynylacetamide
CID 60906076
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 43622626
2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 107738224
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 43622673
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylpropanamide
CID 60879224
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide (CID 60906103) is 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1c(Br)cc(CCN)cc1OC.
What is the InChIKey of 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide?
The InChIKey is RTKLAXVAAOCFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-4-7-18-15(19)10(2)21-14-12(16)8-11(5-6-17)9-13(14)20-3/h1,8-10H,5-7,17H2,2-3H3,(H,18,19).
What are the key properties of 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide?
2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide has a molecular weight of 355.23 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 60906103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).