3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide

C13H19BrN2O2 — CID 43277541

IUPAC3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
SMILESCCCNCc1cc(Br)ccc1OCCC(N)=O
InChIInChI=1S/C13H19BrN2O2/c1-2-6-16-9-10-8-11(14)3-4-12(10)18-7-5-13(15)17/h3-4,8,16H,2,5-7,9H2,1H3,(H2,15,17)
InChIKeyRHEQQMHBYRPKHC-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.20
Rot. Bonds8

About 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide

3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide (PubChem CID 43277541) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide.

Molecular Properties

Compound Name3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
PubChem CID43277541
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
SMILESCCCNCc1cc(Br)ccc1OCCC(N)=O
InChIInChI=1S/C13H19BrN2O2/c1-2-6-16-9-10-8-11(14)3-4-12(10)18-7-5-13(15)17/h3-4,8,16H,2,5-7,9H2,1H3,(H2,15,17)
InChIKeyRHEQQMHBYRPKHC-UHFFFAOYSA-N
XLogP2.20
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.20
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]acetamide;hydrochloride
CID 17053780
3-[4-fluoro-2-(propylaminomethyl)phenoxy]propanamide
CID 107695803
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
3-[4-bromo-2-(hydroxymethyl)phenoxy]propanamide
CID 43152589
2-[4-bromo-2-[(hexylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053783
2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053775
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 60882931

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide?
The IUPAC name of 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide (CID 43277541) is 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide.
What is the SMILES notation for 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide?
The canonical SMILES for 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide is CCCNCc1cc(Br)ccc1OCCC(N)=O.
What is the InChIKey of 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide?
The InChIKey is RHEQQMHBYRPKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-6-16-9-10-8-11(14)3-4-12(10)18-7-5-13(15)17/h3-4,8,16H,2,5-7,9H2,1H3,(H2,15,17).
What are the key properties of 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide?
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide has a molecular weight of 315.21 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide is sourced from PubChem (CID 43277541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).