2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide

C12H17BrN2O3 — CID 79723305

IUPAC2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide
SMILESCOC(OC)C(C)NC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2O3/c1-7(12(17-2)18-3)15-11(16)9-5-4-8(13)6-10(9)14/h4-7,12H,14H2,1-3H3,(H,15,16)
InChIKeyLTVCZBHENZZEJK-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.77
Rot. Bonds5

About 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide

2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide (PubChem CID 79723305) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide
PubChem CID79723305
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide
SMILESCOC(OC)C(C)NC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2O3/c1-7(12(17-2)18-3)15-11(16)9-5-4-8(13)6-10(9)14/h4-7,12H,14H2,1-3H3,(H,15,16)
InChIKeyLTVCZBHENZZEJK-UHFFFAOYSA-N
XLogP1.77
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 107939092
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
CID 115369120
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332843
2-amino-4-bromo-N-(5-methylhexan-2-yl)benzamide
CID 79714925
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
2-amino-4-bromo-N-[1-(4-bromophenyl)propan-2-yl]benzamide
CID 79705015
2-amino-4-bromo-N-(4-methylhexan-2-yl)benzamide
CID 79721645
2-amino-4-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]benzamide
CID 81397255
2-amino-4-bromo-N-[1-(2,6-difluorophenyl)ethyl]benzamide
CID 79704733
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 115413632
2-amino-4-bromo-N-(3-methylbutyl)benzamide
CID 79714251
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide?
The IUPAC name of 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide (CID 79723305) is 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide?
The canonical SMILES for 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide is COC(OC)C(C)NC(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide?
The InChIKey is LTVCZBHENZZEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-7(12(17-2)18-3)15-11(16)9-5-4-8(13)6-10(9)14/h4-7,12H,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide?
2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide has a molecular weight of 317.18 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide is sourced from PubChem (CID 79723305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).