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

C15H20BrNO2 — CID 80676384

IUPACN-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)CC2CC(Br)C2)ccc1C
InChIInChI=1S/C15H20BrNO2/c1-10-4-5-12(8-14(10)19-3)15(18)17(2)9-11-6-13(16)7-11/h4-5,8,11,13H,6-7,9H2,1-3H3
InChIKeyFDMFQTFHMDRRQZ-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.25
Rot. Bonds4

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

N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide (PubChem CID 80676384) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide
PubChem CID80676384
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)CC2CC(Br)C2)ccc1C
InChIInChI=1S/C15H20BrNO2/c1-10-4-5-12(8-14(10)19-3)15(18)17(2)9-11-6-13(16)7-11/h4-5,8,11,13H,6-7,9H2,1-3H3
InChIKeyFDMFQTFHMDRRQZ-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
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]-3-methoxy-N-methylbenzamide
CID 80673655
3-methoxy-N,4-dimethyl-N-(piperidin-4-ylmethyl)benzamide
CID 79721035
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 115354532
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
4-amino-N-[(3-hydroxycyclobutyl)methyl]-3-methoxy-N-methylbenzamide
CID 104783050
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 81129895
N-[(3-bromocyclobutyl)methyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 80672016
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-methylbenzamide
CID 106128639
3-methoxy-N,4-dimethyl-N-(2-piperidin-4-ylethyl)benzamide
CID 60914907
N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide
CID 80672182
N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide
CID 82815478

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide (CID 80676384) is N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide is COc1cc(C(=O)N(C)CC2CC(Br)C2)ccc1C.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide?
The InChIKey is FDMFQTFHMDRRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-4-5-12(8-14(10)19-3)15(18)17(2)9-11-6-13(16)7-11/h4-5,8,11,13H,6-7,9H2,1-3H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide?
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide has a molecular weight of 326.23 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide is sourced from PubChem (CID 80676384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).