[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate

C14H19BrN2O3 — CID 61322897

IUPAC[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate
SMILESCCCCNC(=O)C(C)OC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C14H19BrN2O3/c1-3-4-7-17-13(18)9(2)20-14(19)10-5-6-11(15)12(16)8-10/h5-6,8-9H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyZBUGEESYTPLKAC-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.49
Rot. Bonds6

About [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate

[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate (PubChem CID 61322897) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate
PubChem CID61322897
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate
SMILESCCCCNC(=O)C(C)OC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C14H19BrN2O3/c1-3-4-7-17-13(18)9(2)20-14(19)10-5-6-11(15)12(16)8-10/h5-6,8-9H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyZBUGEESYTPLKAC-UHFFFAOYSA-N
XLogP2.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate
CID 115936129
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
3-amino-4-bromo-N-methyl-N-pentylbenzamide
CID 61093599
3-amino-4-bromo-N-(7-methyloctyl)benzamide
CID 107813039
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
CID 78997020
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 60720823
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
N-butyl-2-(4-carbamothioylphenoxy)propanamide
CID 43116867

Frequently Asked Questions

What is the IUPAC name of [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate?
The IUPAC name of [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate (CID 61322897) is [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate.
What is the SMILES notation for [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate?
The canonical SMILES for [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate is CCCCNC(=O)C(C)OC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate?
The InChIKey is ZBUGEESYTPLKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-4-7-17-13(18)9(2)20-14(19)10-5-6-11(15)12(16)8-10/h5-6,8-9H,3-4,7,16H2,1-2H3,(H,17,18).
What are the key properties of [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate?
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate has a molecular weight of 343.22 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate is sourced from PubChem (CID 61322897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).