2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide

C16H25BrN2O — CID 81002289

IUPAC2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCN(C)C(C)C)c1
InChIInChI=1S/C16H25BrN2O/c1-12(2)19(4)10-6-5-9-18-16(20)14-11-13(3)7-8-15(14)17/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,20)
InChIKeyRJUBPLMEKZPVNS-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.61
Rot. Bonds7

About 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide

2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide (PubChem CID 81002289) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
PubChem CID81002289
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCN(C)C(C)C)c1
InChIInChI=1S/C16H25BrN2O/c1-12(2)19(4)10-6-5-9-18-16(20)14-11-13(3)7-8-15(14)17/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,20)
InChIKeyRJUBPLMEKZPVNS-UHFFFAOYSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide?
The IUPAC name of 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide (CID 81002289) is 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide.
What is the SMILES notation for 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide?
The canonical SMILES for 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide is Cc1ccc(Br)c(C(=O)NCCCCN(C)C(C)C)c1.
What is the InChIKey of 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide?
The InChIKey is RJUBPLMEKZPVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12(2)19(4)10-6-5-9-18-16(20)14-11-13(3)7-8-15(14)17/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,20).
What are the key properties of 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide?
2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide has a molecular weight of 341.29 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide is sourced from PubChem (CID 81002289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).