N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide

C14H18BrNO2 — CID 80672604

IUPACN-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CC2CC(Br)C2)c(O)c1
InChIInChI=1S/C14H18BrNO2/c1-9-3-4-12(13(17)5-9)14(18)16(2)8-10-6-11(15)7-10/h3-5,10-11,17H,6-8H2,1-2H3
InChIKeyXEINXHGQVRXJHV-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.95
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide

N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide (PubChem CID 80672604) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
PubChem CID80672604
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CC2CC(Br)C2)c(O)c1
InChIInChI=1S/C14H18BrNO2/c1-9-3-4-12(13(17)5-9)14(18)16(2)8-10-6-11(15)7-10/h3-5,10-11,17H,6-8H2,1-2H3
InChIKeyXEINXHGQVRXJHV-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.95
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

2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
N-ethyl-2-hydroxy-N,4-dimethylbenzamide
CID 43243493
N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide
CID 80672182
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide
CID 114242808
2-hydroxy-N,4-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436423
2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 114026531
2-hydroxy-N-[(1-hydroxycyclopentyl)methyl]-N,4-dimethylbenzamide
CID 115760603
4-bromo-N-(cyclobutylmethyl)-2-hydroxy-N-methylbenzamide
CID 62861367
N-(cyclopentylmethyl)-2,4-dihydroxy-N-methylbenzamide
CID 113347161
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115
N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide
CID 80676660

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide (CID 80672604) is N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CC2CC(Br)C2)c(O)c1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide?
The InChIKey is XEINXHGQVRXJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-3-4-12(13(17)5-9)14(18)16(2)8-10-6-11(15)7-10/h3-5,10-11,17H,6-8H2,1-2H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide?
N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide has a molecular weight of 312.21 g/mol, XLogP of 2.95, 3 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-hydroxy-N,4-dimethylbenzamide is sourced from PubChem (CID 80672604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).