N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide

C14H18BrNO2 — CID 80673108

IUPACN-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide
SMILESCN(CC1CC(Br)C1)C(=O)Cc1cccc(O)c1
InChIInChI=1S/C14H18BrNO2/c1-16(9-11-5-12(15)6-11)14(18)8-10-3-2-4-13(17)7-10/h2-4,7,11-12,17H,5-6,8-9H2,1H3
InChIKeyFJLVJRNZGGBIPK-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.57
Rot. Bonds4

About N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide

N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide (PubChem CID 80673108) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide
PubChem CID80673108
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide
SMILESCN(CC1CC(Br)C1)C(=O)Cc1cccc(O)c1
InChIInChI=1S/C14H18BrNO2/c1-16(9-11-5-12(15)6-11)14(18)8-10-3-2-4-13(17)7-10/h2-4,7,11-12,17H,5-6,8-9H2,1H3
InChIKeyFJLVJRNZGGBIPK-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.57
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-bromocyclobutyl)methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 80672572
N-(cyclobutylmethyl)-2-(3-hydroxyphenyl)-N-methylacetamide
CID 55126003
N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 80672473
N-[(3-bromocyclobutyl)methyl]-N-methyl-3-phenylpropanamide
CID 80672512
2-(3-hydroxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 61399859
2-(3-hydroxyphenyl)-N-methyl-N-pent-4-enylacetamide
CID 113239258
N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
CID 80672869
N-[2-(3,5-dimethylpyrazolidin-4-yl)ethyl]-2-(3-hydroxyphenyl)-N-methylacetamide
CID 133108337
N-(2-bromoethyl)-N-cyclopropyl-2-(3-hydroxyphenyl)acetamide
CID 80678119
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide
CID 80673655
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-(3-hydroxyphenyl)-N-methylacetamide
CID 54991694
2-(3-hydroxyphenyl)-N-(piperidin-4-ylmethyl)-N-propylacetamide
CID 79702214

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide (CID 80673108) is N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide is CN(CC1CC(Br)C1)C(=O)Cc1cccc(O)c1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide?
The InChIKey is FJLVJRNZGGBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-16(9-11-5-12(15)6-11)14(18)8-10-3-2-4-13(17)7-10/h2-4,7,11-12,17H,5-6,8-9H2,1H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide?
N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide has a molecular weight of 312.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide is sourced from PubChem (CID 80673108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).