N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide

C16H22BrNO — CID 80672869

IUPACN-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)N(C)CC1CC(Br)C1
InChIInChI=1S/C16H22BrNO/c1-12-5-3-4-6-14(12)7-8-16(19)18(2)11-13-9-15(17)10-13/h3-6,13,15H,7-11H2,1-2H3
InChIKeyCZHYVLRFILYBID-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.56
Rot. Bonds5

About N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide

N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide (PubChem CID 80672869) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
PubChem CID80672869
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)N(C)CC1CC(Br)C1
InChIInChI=1S/C16H22BrNO/c1-12-5-3-4-6-14(12)7-8-16(19)18(2)11-13-9-15(17)10-13/h3-6,13,15H,7-11H2,1-2H3
InChIKeyCZHYVLRFILYBID-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromocyclobutyl)methyl]-N-methyl-3-phenylpropanamide
CID 80672512
N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62367425
3-(2-aminophenyl)-N-(cyclopropylmethyl)-N-methylpropanamide
CID 54883935
N-(cyclopropylmethyl)-3-(2-fluorophenyl)-N-methylpropanamide
CID 94158892
N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62366240
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide
CID 80673108
N-methyl-2-(2-methylphenyl)-N-(oxan-4-ylmethyl)acetamide
CID 91914999
N-[(3-bromocyclobutyl)methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 80672572
1-cyclobutyl-4-(2-methylphenyl)butan-2-one
CID 105102936
N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 80672473
N-(1-bromopropan-2-yl)-N-methyl-3-(2-methylphenyl)propanamide
CID 104555951

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide (CID 80672869) is N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)N(C)CC1CC(Br)C1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide?
The InChIKey is CZHYVLRFILYBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-5-3-4-6-14(12)7-8-16(19)18(2)11-13-9-15(17)10-13/h3-6,13,15H,7-11H2,1-2H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide?
N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide has a molecular weight of 324.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 80672869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).