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

C12H15BrN2O3 — CID 114014367

IUPACN-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
SMILESCC(Br)C(=O)Nc1ccccc1OCCC(N)=O
InChIInChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-9-4-2-3-5-10(9)18-7-6-11(14)16/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyWYOWYSSGSYEAET-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.66
Rot. Bonds6

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

N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide (PubChem CID 114014367) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide.

Molecular Properties

Compound NameN-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
PubChem CID114014367
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
SMILESCC(Br)C(=O)Nc1ccccc1OCCC(N)=O
InChIInChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-9-4-2-3-5-10(9)18-7-6-11(14)16/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyWYOWYSSGSYEAET-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-[2-(3-amino-3-oxopropoxy)phenyl]-2-methylpropanamide
CID 47239947
2-amino-N-[2-(3-amino-3-oxopropoxy)phenyl]-3-methylbutanamide
CID 43712567
(2S,3S)-2-amino-N-[2-(3-amino-3-oxopropoxy)phenyl]-3-methylpentanamide
CID 61178634
5-amino-N-[2-(3-amino-3-oxopropoxy)phenyl]hexanamide
CID 82849580
2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid
CID 66173726
N-[2-(3-amino-3-oxopropoxy)phenyl]-2-(3-propan-2-ylphenoxy)propanamide
CID 55882264
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
2-amino-N-[2-(3-amino-3-oxopropoxy)phenyl]-2-ethylbutanamide
CID 79813998
N-[2-(3-amino-3-oxopropoxy)phenyl]-2-methoxy-2-methylpropanamide
CID 103028884
3-[2-(1-methoxypropan-2-ylamino)phenoxy]propanamide
CID 62534715
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
CID 114014328
N-[2-(3-amino-3-oxopropoxy)phenyl]-3-(ethylamino)propanamide
CID 62831978

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide?
The IUPAC name of N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide (CID 114014367) is N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide.
What is the SMILES notation for N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide?
The canonical SMILES for N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide is CC(Br)C(=O)Nc1ccccc1OCCC(N)=O.
What is the InChIKey of N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide?
The InChIKey is WYOWYSSGSYEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-9-4-2-3-5-10(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-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide?
N-[2-(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-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide is sourced from PubChem (CID 114014367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).