2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide

C11H16BrN3O2 — CID 114905562

IUPAC2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
SMILESCC(O)C(N)CNc1cc(Br)ccc1C(N)=O
InChIInChI=1S/C11H16BrN3O2/c1-6(16)9(13)5-15-10-4-7(12)2-3-8(10)11(14)17/h2-4,6,9,15-16H,5,13H2,1H3,(H2,14,17)
InChIKeyBNEDBZXHIQLTFN-UHFFFAOYSA-N
MW302.17 g/mol
LogP0.67
Rot. Bonds5

About 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide

2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide (PubChem CID 114905562) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide.

Molecular Properties

Compound Name2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
PubChem CID114905562
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
SMILESCC(O)C(N)CNc1cc(Br)ccc1C(N)=O
InChIInChI=1S/C11H16BrN3O2/c1-6(16)9(13)5-15-10-4-7(12)2-3-8(10)11(14)17/h2-4,6,9,15-16H,5,13H2,1H3,(H2,14,17)
InChIKeyBNEDBZXHIQLTFN-UHFFFAOYSA-N
XLogP0.67
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
2-[(2-amino-3-hydroxybutyl)amino]-6-fluorobenzamide
CID 79521990
2-(1-aminoethyl)-4-bromobenzamide
CID 70087597
4-[(2-amino-3-hydroxybutyl)amino]benzamide
CID 64541293
3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494
3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
CID 114901204
4-bromo-2-(2-phenylpropylamino)benzoic acid
CID 114907492
3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
CID 114901066

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide?
The IUPAC name of 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide (CID 114905562) is 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide.
What is the SMILES notation for 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide?
The canonical SMILES for 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide is CC(O)C(N)CNc1cc(Br)ccc1C(N)=O.
What is the InChIKey of 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide?
The InChIKey is BNEDBZXHIQLTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-6(16)9(13)5-15-10-4-7(12)2-3-8(10)11(14)17/h2-4,6,9,15-16H,5,13H2,1H3,(H2,14,17).
What are the key properties of 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide?
2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide has a molecular weight of 302.17 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide is sourced from PubChem (CID 114905562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).