3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide

C17H26BrNO2 — CID 175787451

IUPAC3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide
SMILESCCC(Br)C(CC)Oc1cccc(C(N)=O)c1C(C)(C)C
InChIInChI=1S/C17H26BrNO2/c1-6-12(18)13(7-2)21-14-10-8-9-11(16(19)20)15(14)17(3,4)5/h8-10,12-13H,6-7H2,1-5H3,(H2,19,20)
InChIKeyZYMMCYXSLINZKR-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.41
Rot. Bonds6

About 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide

3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide (PubChem CID 175787451) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide.

Molecular Properties

Compound Name3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide
PubChem CID175787451
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide
SMILESCCC(Br)C(CC)Oc1cccc(C(N)=O)c1C(C)(C)C
InChIInChI=1S/C17H26BrNO2/c1-6-12(18)13(7-2)21-14-10-8-9-11(16(19)20)15(14)17(3,4)5/h8-10,12-13H,6-7H2,1-5H3,(H2,19,20)
InChIKeyZYMMCYXSLINZKR-UHFFFAOYSA-N
XLogP4.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(2-methylbutan-2-yl)benzamide
CID 146620823
2-tert-butyl-3-(chloromethyl)benzamide
CID 68727672
2-tert-butyl-3-fluorobenzamide
CID 118328410
2-(1-amino-1-oxobutan-2-yl)oxybenzamide
CID 62899921
2-tert-butylbenzene-1,3-dicarboperoxoic acid
CID 23043490
2-amino-3-(2-methylbutan-2-yloxy)benzamide
CID 115547085
2-[(2-methylpropan-2-yl)oxy]benzamide
CID 23204949
2-[2-(bromomethyl)butoxy]benzamide
CID 64995210
2-tert-butyl-3-methoxybenzoyl chloride
CID 143795822
2-amino-3-ethoxybenzamide
CID 70121071
(3-carbamoyl-2-hydroxyphenyl) butanoate
CID 175058600
2-ethenyl-3-methoxybenzamide
CID 177056846

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide?
The IUPAC name of 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide (CID 175787451) is 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide.
What is the SMILES notation for 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide?
The canonical SMILES for 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide is CCC(Br)C(CC)Oc1cccc(C(N)=O)c1C(C)(C)C.
What is the InChIKey of 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide?
The InChIKey is ZYMMCYXSLINZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-6-12(18)13(7-2)21-14-10-8-9-11(16(19)20)15(14)17(3,4)5/h8-10,12-13H,6-7H2,1-5H3,(H2,19,20).
What are the key properties of 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide?
3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide has a molecular weight of 356.30 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide is sourced from PubChem (CID 175787451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).