N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide

C16H24BrNO2 — CID 106169592

IUPACN-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(C)(CC)CCBr)c1
InChIInChI=1S/C16H24BrNO2/c1-4-11-20-14-8-6-7-13(12-14)15(19)18-16(3,5-2)9-10-17/h6-8,12H,4-5,9-11H2,1-3H3,(H,18,19)
InChIKeyAIJXREYXLRTCDT-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.16
Rot. Bonds8

About N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide

N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide (PubChem CID 106169592) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide
PubChem CID106169592
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(C)(CC)CCBr)c1
InChIInChI=1S/C16H24BrNO2/c1-4-11-20-14-8-6-7-13(12-14)15(19)18-16(3,5-2)9-10-17/h6-8,12H,4-5,9-11H2,1-3H3,(H,18,19)
InChIKeyAIJXREYXLRTCDT-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.16
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

N-[3-(aminomethyl)pentan-3-yl]-3-propoxybenzamide
CID 63765536
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide
CID 106356268
N-(2-hydroxy-2-methylbutyl)-3-propoxybenzamide
CID 65112128
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
N-(1-amino-2-cyclopropylpropan-2-yl)-3-propoxybenzamide
CID 81487028
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
N-(1-bromo-3-methoxypropan-2-yl)-3-propoxybenzamide
CID 106184785
N-(3-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689
N-(1-bromo-2-methylbutan-2-yl)-4-butoxybenzamide
CID 114314567
2-[(3-ethoxybenzoyl)amino]-2-methylpentanoic acid
CID 119192325
3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid
CID 66001127

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide (CID 106169592) is N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(C)(CC)CCBr)c1.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide?
The InChIKey is AIJXREYXLRTCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-11-20-14-8-6-7-13(12-14)15(19)18-16(3,5-2)9-10-17/h6-8,12H,4-5,9-11H2,1-3H3,(H,18,19).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide?
N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide has a molecular weight of 342.28 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide is sourced from PubChem (CID 106169592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).