3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide

C13H19BrN2O2 — CID 107872634

IUPAC3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide
SMILESCOCC(C)CNC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H19BrN2O2/c1-8(7-18-3)6-16-13(17)11-4-10(14)5-12(15)9(11)2/h4-5,8H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyBZMSBVFVIXLCJQ-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.35
Rot. Bonds5

About 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide

3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide (PubChem CID 107872634) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide
PubChem CID107872634
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide
SMILESCOCC(C)CNC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H19BrN2O2/c1-8(7-18-3)6-16-13(17)11-4-10(14)5-12(15)9(11)2/h4-5,8H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyBZMSBVFVIXLCJQ-UHFFFAOYSA-N
XLogP2.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
3-amino-5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 107873229
5-bromo-N-(3-methoxy-2-methylpropyl)-2-(methylamino)pyridine-3-carboxamide
CID 55047194
2,4-dibromo-N-(3-methoxy-2-methylpropyl)benzamide
CID 103882658
4-bromo-N-(3-methoxy-2-methylpropyl)benzamide
CID 48685252
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
CID 107873870
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
CID 114011315
3-amino-5-bromo-N-butan-2-yl-2-methylbenzamide
CID 107871970
3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
CID 107872185
3-amino-5-bromo-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 107872241
3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 107872781
3,5-dibromo-2-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63112162

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide (CID 107872634) is 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide is COCC(C)CNC(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide?
The InChIKey is BZMSBVFVIXLCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-8(7-18-3)6-16-13(17)11-4-10(14)5-12(15)9(11)2/h4-5,8H,6-7,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide?
3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide has a molecular weight of 315.21 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide is sourced from PubChem (CID 107872634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).