2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide

C20H25BrN2O2 — CID 7027059

IUPAC2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
SMILESCCCNCc1cc(Br)ccc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H25BrN2O2/c1-2-11-22-14-17-13-18(21)8-9-19(17)25-15-20(24)23-12-10-16-6-4-3-5-7-16/h3-9,13,22H,2,10-12,14-15H2,1H3,(H,23,24)
InChIKeyLZEYVIGPZZGODJ-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.69
Rot. Bonds10

About 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide

2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 7027059) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID7027059
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
SMILESCCCNCc1cc(Br)ccc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H25BrN2O2/c1-2-11-22-14-17-13-18(21)8-9-19(17)25-15-20(24)23-12-10-16-6-4-3-5-7-16/h3-9,13,22H,2,10-12,14-15H2,1H3,(H,23,24)
InChIKeyLZEYVIGPZZGODJ-UHFFFAOYSA-N
XLogP3.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.69
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-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 60882931
2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027057
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]benzoate
CID 7366889
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
2-(2-bromo-4-propylphenoxy)-N-(2-phenylethyl)acetamide
CID 19201978
2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
CID 17053851
2-[4-methoxy-2-(propylaminomethyl)phenoxy]-N-propylacetamide
CID 43276397
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
CID 43277541
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929
2-[2-[(2-methylpropylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide;hydrochloride
CID 2979035
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide (CID 7027059) is 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide is CCCNCc1cc(Br)ccc1OCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is LZEYVIGPZZGODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-2-11-22-14-17-13-18(21)8-9-19(17)25-15-20(24)23-12-10-16-6-4-3-5-7-16/h3-9,13,22H,2,10-12,14-15H2,1H3,(H,23,24).
What are the key properties of 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide?
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 405.34 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 7027059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).