3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide

C11H15BrN2O4 — CID 114008008

IUPAC3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
SMILESNc1cccc(C(=O)NC(CO)(CO)CO)c1Br
InChIInChI=1S/C11H15BrN2O4/c12-9-7(2-1-3-8(9)13)10(18)14-11(4-15,5-16)6-17/h1-3,15-17H,4-6,13H2,(H,14,18)
InChIKeyPYLQGSYROBGMGQ-UHFFFAOYSA-N
MW319.16 g/mol
LogP-0.52
Rot. Bonds5

About 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide

3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide (PubChem CID 114008008) has the molecular formula C11H15BrN2O4 and a molecular weight of 319.16 g/mol. Its IUPAC name is 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
PubChem CID114008008
Molecular FormulaC11H15BrN2O4
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Name3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
SMILESNc1cccc(C(=O)NC(CO)(CO)CO)c1Br
InChIInChI=1S/C11H15BrN2O4/c12-9-7(2-1-3-8(9)13)10(18)14-11(4-15,5-16)6-17/h1-3,15-17H,4-6,13H2,(H,14,18)
InChIKeyPYLQGSYROBGMGQ-UHFFFAOYSA-N
XLogP-0.52
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 114008477
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbenzamide
CID 114007995
3-amino-2-bromo-N-methylbenzamide
CID 100681188
3-amino-2-bromo-N-(5-hydroxypentyl)benzamide
CID 107316301
2-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107843370
2,3-dichloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107844859
3-amino-2-bromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347949
3-amino-2-bromo-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113484652
3-amino-2-bromo-N-(1-hydroxypentan-3-yl)benzamide
CID 113495433
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 107843435
3-amino-2-bromo-N-pent-4-ynylbenzamide
CID 106219842
2-amino-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 115540629

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The IUPAC name of 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide (CID 114008008) is 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide.
What is the SMILES notation for 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The canonical SMILES for 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide is Nc1cccc(C(=O)NC(CO)(CO)CO)c1Br.
What is the InChIKey of 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The InChIKey is PYLQGSYROBGMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4/c12-9-7(2-1-3-8(9)13)10(18)14-11(4-15,5-16)6-17/h1-3,15-17H,4-6,13H2,(H,14,18).
What are the key properties of 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide has a molecular weight of 319.16 g/mol, XLogP of -0.52, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide is sourced from PubChem (CID 114008008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).