3-bromo-N-[5-(tert-butylamino)pentyl]benzamide

C16H25BrN2O — CID 91970641

IUPAC3-bromo-N-[5-(tert-butylamino)pentyl]benzamide
SMILESCC(C)(C)NCCCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-16(2,3)19-11-6-4-5-10-18-15(20)13-8-7-9-14(17)12-13/h7-9,12,19H,4-6,10-11H2,1-3H3,(H,18,20)
InChIKeyBYRHNWKYVYERTD-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.74
Rot. Bonds7

About 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide

3-bromo-N-[5-(tert-butylamino)pentyl]benzamide (PubChem CID 91970641) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-(tert-butylamino)pentyl]benzamide
PubChem CID91970641
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name3-bromo-N-[5-(tert-butylamino)pentyl]benzamide
SMILESCC(C)(C)NCCCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-16(2,3)19-11-6-4-5-10-18-15(20)13-8-7-9-14(17)12-13/h7-9,12,19H,4-6,10-11H2,1-3H3,(H,18,20)
InChIKeyBYRHNWKYVYERTD-UHFFFAOYSA-N
XLogP3.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.74
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-[5-(tert-butylamino)pentyl]benzamide?
The IUPAC name of 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide (CID 91970641) is 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide?
The canonical SMILES for 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide is CC(C)(C)NCCCCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide?
The InChIKey is BYRHNWKYVYERTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-16(2,3)19-11-6-4-5-10-18-15(20)13-8-7-9-14(17)12-13/h7-9,12,19H,4-6,10-11H2,1-3H3,(H,18,20).
What are the key properties of 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide?
3-bromo-N-[5-(tert-butylamino)pentyl]benzamide has a molecular weight of 341.29 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(tert-butylamino)pentyl]benzamide is sourced from PubChem (CID 91970641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).