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

C14H21BrN2O — CID 78673861

IUPAC3-bromo-N-[3-(tert-butylamino)propyl]benzamide
SMILESCC(C)(C)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)
InChIKeyXUFUVCIZFNREBI-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.96
Rot. Bonds5

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

3-bromo-N-[3-(tert-butylamino)propyl]benzamide (PubChem CID 78673861) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-bromo-N-[3-(tert-butylamino)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(tert-butylamino)propyl]benzamide
PubChem CID78673861
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name3-bromo-N-[3-(tert-butylamino)propyl]benzamide
SMILESCC(C)(C)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)
InChIKeyXUFUVCIZFNREBI-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 3-bromo-N-[3-(tert-butylamino)propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(tert-butylamino)propyl]benzamide (CID 78673861) is 3-bromo-N-[3-(tert-butylamino)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(tert-butylamino)propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(tert-butylamino)propyl]benzamide is CC(C)(C)NCCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(tert-butylamino)propyl]benzamide?
The InChIKey is XUFUVCIZFNREBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18).
What are the key properties of 3-bromo-N-[3-(tert-butylamino)propyl]benzamide?
3-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 3-bromo-N-[3-(tert-butylamino)propyl]benzamide is sourced from PubChem (CID 78673861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).