2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide

C14H19BrN2O3 — CID 71999443

IUPAC2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C14H19BrN2O3/c1-8(2)12(13(16)18)17-14(19)9(3)20-11-6-4-5-10(15)7-11/h4-9,12H,1-3H3,(H2,16,18)(H,17,19)
InChIKeyWVJKVYVUWARYNQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide

2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide (PubChem CID 71999443) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
PubChem CID71999443
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C14H19BrN2O3/c1-8(2)12(13(16)18)17-14(19)9(3)20-11-6-4-5-10(15)7-11/h4-9,12H,1-3H3,(H2,16,18)(H,17,19)
InChIKeyWVJKVYVUWARYNQ-UHFFFAOYSA-N
XLogP1.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55937323
N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55347885
(2R)-2-(3-bromophenoxy)-N-(2,6-diethylphenyl)propanamide
CID 1177372
2-(3-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 2793539
(2S)-2-(3-bromophenoxy)-N-(4-fluorophenyl)propanamide
CID 7818352
(2R)-2-(3-bromophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1177364
N-(4-bromo-2-chlorophenyl)-2-(3-bromophenoxy)propanamide
CID 53267481
(2S)-2-(3-bromophenoxy)-N-(3-chlorophenyl)propanamide
CID 7818276
2-(3-bromophenoxy)-N-cyclopentylpropanamide
CID 43082983
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
(2R)-2-(3-bromophenoxy)-N-(6-methyl-2-pyridinyl)propanamide
CID 7346831

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide?
The IUPAC name of 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide (CID 71999443) is 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide?
The canonical SMILES for 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide is CC(Oc1cccc(Br)c1)C(=O)NC(C(N)=O)C(C)C.
What is the InChIKey of 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide?
The InChIKey is WVJKVYVUWARYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)12(13(16)18)17-14(19)9(3)20-11-6-4-5-10(15)7-11/h4-9,12H,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide?
2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide has a molecular weight of 343.22 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 71999443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).