N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide

C14H20BrNO2 — CID 113275332

IUPACN-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NCC(C)CBr)c1
InChIInChI=1S/C14H20BrNO2/c1-11-4-3-5-13(8-11)18-7-6-14(17)16-10-12(2)9-15/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyFDBIABZPNICORK-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.91
Rot. Bonds7

About N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide

N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide (PubChem CID 113275332) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
PubChem CID113275332
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NCC(C)CBr)c1
InChIInChI=1S/C14H20BrNO2/c1-11-4-3-5-13(8-11)18-7-6-14(17)16-10-12(2)9-15/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyFDBIABZPNICORK-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.91
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-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide
CID 113273658
N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
CID 66107103
N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide
CID 106118154
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-(3-aminobutyl)-3-(3-methylphenoxy)propanamide;hydrochloride
CID 119497343
N-[2-(methylamino)ethyl]-3-(3-methylphenoxy)propanamide
CID 62659653
N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide
CID 114306528
2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid
CID 79457981
N-(3-amino-2-methylpropyl)-2-(3-methylphenoxy)acetamide
CID 119998062
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
N-[2-(bromomethyl)phenyl]-3-(3-methylphenoxy)propanamide
CID 114309727
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide (CID 113275332) is N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide is Cc1cccc(OCCC(=O)NCC(C)CBr)c1.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide?
The InChIKey is FDBIABZPNICORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11-4-3-5-13(8-11)18-7-6-14(17)16-10-12(2)9-15/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,16,17).
What are the key properties of N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide?
N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide has a molecular weight of 314.22 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide is sourced from PubChem (CID 113275332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).