N-[2-(3-bromophenoxy)ethyl]butanamide

C12H16BrNO2 — CID 113099626

IUPACN-[2-(3-bromophenoxy)ethyl]butanamide
SMILESCCCC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-2-4-12(15)14-7-8-16-11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,15)
InChIKeyWNZUHPJMMGREST-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]butanamide

N-[2-(3-bromophenoxy)ethyl]butanamide (PubChem CID 113099626) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]butanamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]butanamide
PubChem CID113099626
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-[2-(3-bromophenoxy)ethyl]butanamide
SMILESCCCC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-2-4-12(15)14-7-8-16-11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,15)
InChIKeyWNZUHPJMMGREST-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
N-[2-(3-bromophenoxy)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 55920744
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
3-(3-bromophenoxy)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103876884
N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide
CID 120590045
3-(3-bromophenoxy)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861618

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]butanamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]butanamide (CID 113099626) is N-[2-(3-bromophenoxy)ethyl]butanamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]butanamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]butanamide is CCCC(=O)NCCOc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]butanamide?
The InChIKey is WNZUHPJMMGREST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-4-12(15)14-7-8-16-11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,15).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]butanamide?
N-[2-(3-bromophenoxy)ethyl]butanamide has a molecular weight of 286.17 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]butanamide is sourced from PubChem (CID 113099626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).