4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide

C13H19BrN2O3 — CID 120590045

IUPAC4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide
SMILESCOC(CN)CC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O3/c1-18-12(9-15)8-13(17)16-5-6-19-11-4-2-3-10(14)7-11/h2-4,7,12H,5-6,8-9,15H2,1H3,(H,16,17)
InChIKeyQAYXQFPWSWYIPE-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.31
Rot. Bonds8

About 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide

4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide (PubChem CID 120590045) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide.

Molecular Properties

Compound Name4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide
PubChem CID120590045
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide
SMILESCOC(CN)CC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O3/c1-18-12(9-15)8-13(17)16-5-6-19-11-4-2-3-10(14)7-11/h2-4,7,12H,5-6,8-9,15H2,1H3,(H,16,17)
InChIKeyQAYXQFPWSWYIPE-UHFFFAOYSA-N
XLogP1.31
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(3-chlorophenoxy)ethyl]-3-methoxybutanamide
CID 120589375
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
2-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxypropanamide;hydrochloride
CID 120987025
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
4-amino-3-methoxy-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide;hydrochloride
CID 120589465
4-amino-3-methoxy-N-[2-(2-methylphenoxy)ethyl]butanamide;hydrochloride
CID 120589848
4-amino-3-methoxy-N-[3-(2-methoxyethoxy)phenyl]butanamide
CID 103154927
3-(3-bromophenoxy)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103876884
N-(1-amino-4-methylpentan-2-yl)-3-(3-bromophenoxy)propanamide;hydrochloride
CID 119586507
N-[2-(3-methoxyphenoxy)ethyl]-3-methylbutanamide
CID 113099793
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide?
The IUPAC name of 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide (CID 120590045) is 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide.
What is the SMILES notation for 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide?
The canonical SMILES for 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide is COC(CN)CC(=O)NCCOc1cccc(Br)c1.
What is the InChIKey of 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide?
The InChIKey is QAYXQFPWSWYIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-18-12(9-15)8-13(17)16-5-6-19-11-4-2-3-10(14)7-11/h2-4,7,12H,5-6,8-9,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide?
4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide has a molecular weight of 331.21 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide is sourced from PubChem (CID 120590045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).