2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide

C16H25BrN2O2 — CID 63045151

IUPAC2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Oc1ccc(CNC)cc1Br
InChIInChI=1S/C16H25BrN2O2/c1-5-13(6-2)19-16(20)11(3)21-15-8-7-12(10-18-4)9-14(15)17/h7-9,11,13,18H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyQRUJCGLGKBIFPQ-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.24
Rot. Bonds8

About 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide

2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide (PubChem CID 63045151) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide
PubChem CID63045151
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Oc1ccc(CNC)cc1Br
InChIInChI=1S/C16H25BrN2O2/c1-5-13(6-2)19-16(20)11(3)21-15-8-7-12(10-18-4)9-14(15)17/h7-9,11,13,18H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyQRUJCGLGKBIFPQ-UHFFFAOYSA-N
XLogP3.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 63052142
2-[5-(hydroxymethyl)-2-methoxyphenoxy]-N-pentan-3-ylpropanamide
CID 43117670
2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
CID 1234554
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-ethylpropanamide
CID 63052140
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide
CID 107741417
2-[5-(aminomethyl)-2-methoxyphenoxy]-N-pentan-3-ylpropanamide
CID 43122490
2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 107741750
2-(2-bromo-4-methoxyphenoxy)-N-butan-2-ylpropanamide
CID 104704703
2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
CID 83136097
2-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-N-pentan-3-ylpropanamide
CID 63366476
2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide
CID 60718458

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide?
The IUPAC name of 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide (CID 63045151) is 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)Oc1ccc(CNC)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide?
The InChIKey is QRUJCGLGKBIFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-5-13(6-2)19-16(20)11(3)21-15-8-7-12(10-18-4)9-14(15)17/h7-9,11,13,18H,5-6,10H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide?
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide has a molecular weight of 357.29 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide is sourced from PubChem (CID 63045151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).