3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide

C12H13BrN2O — CID 107873004

IUPAC3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H13BrN2O/c1-4-5-15(3)12(16)10-6-9(13)7-11(14)8(10)2/h1,6-7H,5,14H2,2-3H3
InChIKeyCYEKIAOXSVPRKT-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.04
Rot. Bonds2

About 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide

3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide (PubChem CID 107873004) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide
PubChem CID107873004
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H13BrN2O/c1-4-5-15(3)12(16)10-6-9(13)7-11(14)8(10)2/h1,6-7H,5,14H2,2-3H3
InChIKeyCYEKIAOXSVPRKT-UHFFFAOYSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 114011377
3-amino-5-bromo-N,2-dimethyl-N-propylbenzamide
CID 107872178
3-amino-5-bromo-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 107872784
3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
CID 107872185
3-amino-5-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107872599
3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107872823
3-amino-5-bromo-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N,2-dimethylbenzamide
CID 107872407
3-amino-5-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-methylbenzamide
CID 107873217
2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide
CID 106509982
3-amino-5-bromo-N-cyclohexyl-N,2-dimethylbenzamide
CID 107872003
3-amino-5-bromo-N-ethyl-2-methyl-N-(2-methylprop-2-enyl)benzamide
CID 107872322
3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide
CID 112576106

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide (CID 107873004) is 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide?
The InChIKey is CYEKIAOXSVPRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-4-5-15(3)12(16)10-6-9(13)7-11(14)8(10)2/h1,6-7H,5,14H2,2-3H3.
What are the key properties of 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide?
3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide has a molecular weight of 281.15 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 107873004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).