3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide

C12H17BrN2O3 — CID 114162952

IUPAC3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H17BrN2O3/c1-18-7-9(16)4-5-15-12(17)8-2-3-10(13)11(14)6-8/h2-3,6,9,16H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyVBTWTXJDZJTOAD-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.16
Rot. Bonds6

About 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide

3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide (PubChem CID 114162952) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide
PubChem CID114162952
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H17BrN2O3/c1-18-7-9(16)4-5-15-12(17)8-2-3-10(13)11(14)6-8/h2-3,6,9,16H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyVBTWTXJDZJTOAD-UHFFFAOYSA-N
XLogP1.16
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-hydroxy-4-methoxybutyl)-3-iodobenzamide
CID 112750978
4-amino-3-chloro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162951
3-amino-4-bromo-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzamide
CID 55126476
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide
CID 106248577
2-bromo-N-(3-hydroxy-4-methoxybutyl)-5-sulfanylbenzamide
CID 114163862
3-amino-4-bromo-N-(7-methyloctyl)benzamide
CID 107813039
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213
3-amino-4-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211110
N-(3-hydroxy-4-methoxybutyl)-1H-indole-6-carboxamide
CID 103877617
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106246225

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide (CID 114162952) is 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide is COCC(O)CCNC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide?
The InChIKey is VBTWTXJDZJTOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-18-7-9(16)4-5-15-12(17)8-2-3-10(13)11(14)6-8/h2-3,6,9,16H,4-5,7,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide?
3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide has a molecular weight of 317.18 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide is sourced from PubChem (CID 114162952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).