2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide

C12H16BrN3O3 — CID 61167372

IUPAC2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide
SMILESCOCc1c(Br)cccc1NC(=O)C(N)CC(N)=O
InChIInChI=1S/C12H16BrN3O3/c1-19-6-7-8(13)3-2-4-10(7)16-12(18)9(14)5-11(15)17/h2-4,9H,5-6,14H2,1H3,(H2,15,17)(H,16,18)
InChIKeyZQULBTNCWDAFEQ-UHFFFAOYSA-N
MW330.18 g/mol
LogP0.74
Rot. Bonds6

About 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide

2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide (PubChem CID 61167372) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide.

Molecular Properties

Compound Name2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide
PubChem CID61167372
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide
SMILESCOCc1c(Br)cccc1NC(=O)C(N)CC(N)=O
InChIInChI=1S/C12H16BrN3O3/c1-19-6-7-8(13)3-2-4-10(7)16-12(18)9(14)5-11(15)17/h2-4,9H,5-6,14H2,1H3,(H2,15,17)(H,16,18)
InChIKeyZQULBTNCWDAFEQ-UHFFFAOYSA-N
XLogP0.74
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methylpentanamide
CID 104903215
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methoxybutanamide
CID 62473419
N-[3-bromo-2-(methoxymethyl)phenyl]-2,2,2-trifluoroacetamide
CID 63374766
N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide
CID 61215647
N-[3-bromo-2-(methoxymethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62836118
N-[3-bromo-2-(methoxymethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933876
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753
N-[3-bromo-2-(methoxymethyl)phenyl]-4-iodobenzamide
CID 61400591
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
CID 64896269

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide?
The IUPAC name of 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide (CID 61167372) is 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide.
What is the SMILES notation for 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide?
The canonical SMILES for 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide is COCc1c(Br)cccc1NC(=O)C(N)CC(N)=O.
What is the InChIKey of 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide?
The InChIKey is ZQULBTNCWDAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-19-6-7-8(13)3-2-4-10(7)16-12(18)9(14)5-11(15)17/h2-4,9H,5-6,14H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide?
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide has a molecular weight of 330.18 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide is sourced from PubChem (CID 61167372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).