2-bromo-N-[3-(tert-butylamino)propyl]benzamide

C14H21BrN2O — CID 91970645

IUPAC2-bromo-N-[3-(tert-butylamino)propyl]benzamide
SMILESCC(C)(C)NCCCNC(=O)c1ccccc1Br
InChIInChI=1S/C14H21BrN2O/c1-14(2,3)17-10-6-9-16-13(18)11-7-4-5-8-12(11)15/h4-5,7-8,17H,6,9-10H2,1-3H3,(H,16,18)
InChIKeyXLNZDYVMOQSTJF-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.96
Rot. Bonds5

About 2-bromo-N-[3-(tert-butylamino)propyl]benzamide

2-bromo-N-[3-(tert-butylamino)propyl]benzamide (PubChem CID 91970645) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-bromo-N-[3-(tert-butylamino)propyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(tert-butylamino)propyl]benzamide
PubChem CID91970645
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-bromo-N-[3-(tert-butylamino)propyl]benzamide
SMILESCC(C)(C)NCCCNC(=O)c1ccccc1Br
InChIInChI=1S/C14H21BrN2O/c1-14(2,3)17-10-6-9-16-13(18)11-7-4-5-8-12(11)15/h4-5,7-8,17H,6,9-10H2,1-3H3,(H,16,18)
InChIKeyXLNZDYVMOQSTJF-UHFFFAOYSA-N
XLogP2.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
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-N-[3-(tert-butylamino)propyl]benzamide?
The IUPAC name of 2-bromo-N-[3-(tert-butylamino)propyl]benzamide (CID 91970645) is 2-bromo-N-[3-(tert-butylamino)propyl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-(tert-butylamino)propyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-(tert-butylamino)propyl]benzamide is CC(C)(C)NCCCNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[3-(tert-butylamino)propyl]benzamide?
The InChIKey is XLNZDYVMOQSTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-14(2,3)17-10-6-9-16-13(18)11-7-4-5-8-12(11)15/h4-5,7-8,17H,6,9-10H2,1-3H3,(H,16,18).
What are the key properties of 2-bromo-N-[3-(tert-butylamino)propyl]benzamide?
2-bromo-N-[3-(tert-butylamino)propyl]benzamide has a molecular weight of 313.24 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(tert-butylamino)propyl]benzamide is sourced from PubChem (CID 91970645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).