2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide

C15H23BrN2O2 — CID 63052000

IUPAC2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1ccc(CCN)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-3-4-9-18-15(19)11(2)20-14-6-5-12(7-8-17)10-13(14)16/h5-6,10-11H,3-4,7-9,17H2,1-2H3,(H,18,19)
InChIKeyGPXHKFXKUVBVFL-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.63
Rot. Bonds8

About 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide

2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide (PubChem CID 63052000) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide
PubChem CID63052000
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1ccc(CCN)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-3-4-9-18-15(19)11(2)20-14-6-5-12(7-8-17)10-13(14)16/h5-6,10-11H,3-4,7-9,17H2,1-2H3,(H,18,19)
InChIKeyGPXHKFXKUVBVFL-UHFFFAOYSA-N
XLogP2.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-aminoethyl)-2-bromophenoxy]-N-prop-2-enylpropanamide
CID 63051492
2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide
CID 63046345
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-ethylpropanamide
CID 63052140
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxypropyl)propanamide
CID 55542671
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
CID 43622242
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
2-[4-(aminomethyl)-2-chlorophenoxy]-N-pentylpropanamide
CID 61389141
2-[2-(aminomethyl)-4-methylphenoxy]-N-butylpropanamide
CID 63322427
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42990443
2-[4-(2-aminoethyl)-2-fluorophenoxy]-N-(2-methylpropyl)propanamide
CID 107692828
2-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-N-ethylpropanamide
CID 63320637
2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one
CID 63052674

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide?
The IUPAC name of 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide (CID 63052000) is 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide?
The canonical SMILES for 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide is CCCCNC(=O)C(C)Oc1ccc(CCN)cc1Br.
What is the InChIKey of 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide?
The InChIKey is GPXHKFXKUVBVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-3-4-9-18-15(19)11(2)20-14-6-5-12(7-8-17)10-13(14)16/h5-6,10-11H,3-4,7-9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide?
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide has a molecular weight of 343.27 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide is sourced from PubChem (CID 63052000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).