N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide

C16H22BrNO2 — CID 106300831

IUPACN-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C16H22BrNO2/c1-13-4-2-3-5-14(13)6-7-15(19)18-16(12-17)8-10-20-11-9-16/h2-5H,6-12H2,1H3,(H,18,19)
InChIKeyFJHKAMJAIQEBCN-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.99
Rot. Bonds5

About N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide

N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide (PubChem CID 106300831) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide
PubChem CID106300831
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C16H22BrNO2/c1-13-4-2-3-5-14(13)6-7-15(19)18-16(12-17)8-10-20-11-9-16/h2-5H,6-12H2,1H3,(H,18,19)
InChIKeyFJHKAMJAIQEBCN-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.99
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

4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291472
N-[4-(bromomethyl)oxan-4-yl]-2-phenylacetamide
CID 106300936
N-[4-(chloromethyl)oxan-4-yl]-2-(2-methylphenyl)acetamide
CID 114170463
N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
CID 106304776
2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 75429127
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid
CID 119215592
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
CID 106300984
N-(1-bromo-2-methylpropan-2-yl)-3-(2-methylphenyl)propanamide
CID 114307883
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide (CID 106300831) is N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)NC1(CBr)CCOCC1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide?
The InChIKey is FJHKAMJAIQEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-13-4-2-3-5-14(13)6-7-15(19)18-16(12-17)8-10-20-11-9-16/h2-5H,6-12H2,1H3,(H,18,19).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide?
N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide has a molecular weight of 340.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 106300831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).