N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide

C12H15BrN2O3 — CID 114014328

IUPACN-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
SMILESCC(Br)C(=O)Nc1ccc(OCCC(N)=O)cc1
InChIInChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-9-2-4-10(5-3-9)18-7-6-11(14)16/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyNGLMPIIVCPXBAO-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.66
Rot. Bonds6

About N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide

N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide (PubChem CID 114014328) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
PubChem CID114014328
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
SMILESCC(Br)C(=O)Nc1ccc(OCCC(N)=O)cc1
InChIInChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-9-2-4-10(5-3-9)18-7-6-11(14)16/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyNGLMPIIVCPXBAO-UHFFFAOYSA-N
XLogP1.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromo-3-methylbutanamide
CID 43696967
(2R)-2-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide;hydrochloride
CID 119294951
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]butanamide;hydrochloride
CID 119733597
N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
CID 114014367
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide
CID 43700453
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-methyl-5-phenylpentanamide
CID 86866265
N-[4-(3-amino-3-oxopropoxy)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 55847557
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
3-[4-[(1S)-1-hydroxyethyl]phenoxy]propanamide
CID 78930528
3-[4-(methanesulfonamido)phenoxy]propanamide
CID 61062457
3-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenoxy]propanamide
CID 107441432
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46514008

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide?
The IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide (CID 114014328) is N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide.
What is the SMILES notation for N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide is CC(Br)C(=O)Nc1ccc(OCCC(N)=O)cc1.
What is the InChIKey of N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide?
The InChIKey is NGLMPIIVCPXBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-9-2-4-10(5-3-9)18-7-6-11(14)16/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide?
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide has a molecular weight of 315.17 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide is sourced from PubChem (CID 114014328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).