4-(3-bromophenoxy)-N-butan-2-ylbutanamide

C14H20BrNO2 — CID 112759657

IUPAC4-(3-bromophenoxy)-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-3-11(2)16-14(17)8-5-9-18-13-7-4-6-12(15)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,16,17)
InChIKeyOLIYJORTJVJAKX-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.52
Rot. Bonds7

About 4-(3-bromophenoxy)-N-butan-2-ylbutanamide

4-(3-bromophenoxy)-N-butan-2-ylbutanamide (PubChem CID 112759657) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-butan-2-ylbutanamide
PubChem CID112759657
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-(3-bromophenoxy)-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-3-11(2)16-14(17)8-5-9-18-13-7-4-6-12(15)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,16,17)
InChIKeyOLIYJORTJVJAKX-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.52
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

4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
N-butan-2-yl-4-(4-methoxyphenoxy)butanamide
CID 19175097
N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
CID 51308711
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 9475836
(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide
CID 97057354
4-(3-fluorophenoxy)-N-(1-hydroxypropan-2-yl)butanamide
CID 110901665
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
3-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782567
4-(3-bromophenoxy)-N-(2-methylphenyl)butanamide
CID 2086539
N-(1-aminohexan-2-yl)-3-(3-bromophenoxy)propanamide;hydrochloride
CID 119666096

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-butan-2-ylbutanamide?
The IUPAC name of 4-(3-bromophenoxy)-N-butan-2-ylbutanamide (CID 112759657) is 4-(3-bromophenoxy)-N-butan-2-ylbutanamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-butan-2-ylbutanamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-butan-2-ylbutanamide is CCC(C)NC(=O)CCCOc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenoxy)-N-butan-2-ylbutanamide?
The InChIKey is OLIYJORTJVJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-11(2)16-14(17)8-5-9-18-13-7-4-6-12(15)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-bromophenoxy)-N-butan-2-ylbutanamide?
4-(3-bromophenoxy)-N-butan-2-ylbutanamide has a molecular weight of 314.22 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-butan-2-ylbutanamide is sourced from PubChem (CID 112759657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).