2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide

C14H20BrNO2 — CID 71668805

IUPAC2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
SMILESCCCCOc1ccc(NC(=O)C(C)(C)Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-4-5-10-18-12-8-6-11(7-9-12)16-13(17)14(2,3)15/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyVBFAQMQQBSRBCK-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.98
Rot. Bonds6

About 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide

2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide (PubChem CID 71668805) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
PubChem CID71668805
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
SMILESCCCCOc1ccc(NC(=O)C(C)(C)Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-4-5-10-18-12-8-6-11(7-9-12)16-13(17)14(2,3)15/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyVBFAQMQQBSRBCK-UHFFFAOYSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[4-(2-ethoxyethoxy)phenyl]-2-methylpropanamide
CID 100691237
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
N-(4-butoxyphenyl)-2-methoxy-2-methylbutanamide
CID 133245858
(2R)-2-methyl-2-propoxy-N-(4-propoxyphenyl)hexanamide
CID 100741376
N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylhexanamide
CID 133246014
(2R)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100726828
(2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100726840
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
N-(4-butoxyphenyl)butanamide
CID 4939679
(2R)-N-(4-butoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 100717361
(2R)-N-(4-butoxyphenyl)-2-cyclopropyl-2-ethoxypropanamide
CID 100734854
(2S)-2-methoxy-2-methyl-N-(4-propoxyphenyl)butanamide
CID 100693286

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide (CID 71668805) is 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide is CCCCOc1ccc(NC(=O)C(C)(C)Br)cc1.
What is the InChIKey of 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide?
The InChIKey is VBFAQMQQBSRBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-5-10-18-12-8-6-11(7-9-12)16-13(17)14(2,3)15/h6-9H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide?
2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide has a molecular weight of 314.22 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 71668805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).