N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide

C17H26BrNO2 — CID 106356268

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(CCBr)C(C)(C)C)c1
InChIInChI=1S/C17H26BrNO2/c1-5-11-21-14-8-6-7-13(12-14)16(20)19-15(9-10-18)17(2,3)4/h6-8,12,15H,5,9-11H2,1-4H3,(H,19,20)
InChIKeyYXPGOROIRTXGNA-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.40
Rot. Bonds7

About N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide

N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide (PubChem CID 106356268) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide
PubChem CID106356268
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(CCBr)C(C)(C)C)c1
InChIInChI=1S/C17H26BrNO2/c1-5-11-21-14-8-6-7-13(12-14)16(20)19-15(9-10-18)17(2,3)4/h6-8,12,15H,5,9-11H2,1-4H3,(H,19,20)
InChIKeyYXPGOROIRTXGNA-UHFFFAOYSA-N
XLogP4.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.40
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-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689
N-(1-bromo-3-methoxypropan-2-yl)-3-propoxybenzamide
CID 106184785
N-(1-bromo-3-methylpentan-3-yl)-3-propoxybenzamide
CID 106169592
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
N-propan-2-yl-3-[(3-propoxybenzoyl)amino]benzamide
CID 17197490
N-(2-bromopentyl)-3-propoxybenzamide
CID 113496505
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
N-[4-(propan-2-ylcarbamoyl)phenyl]-3-propoxybenzamide
CID 26157621
4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62032424
N-(2-hydroxy-2-methylbutyl)-3-propoxybenzamide
CID 65112128
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide (CID 106356268) is N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(CCBr)C(C)(C)C)c1.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide?
The InChIKey is YXPGOROIRTXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-5-11-21-14-8-6-7-13(12-14)16(20)19-15(9-10-18)17(2,3)4/h6-8,12,15H,5,9-11H2,1-4H3,(H,19,20).
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide has a molecular weight of 356.30 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-propoxybenzamide is sourced from PubChem (CID 106356268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).