N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide

C14H18BrNO2 — CID 80673655

IUPACN-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)CC2CC(Br)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-16(9-10-6-12(15)7-10)14(17)11-4-3-5-13(8-11)18-2/h3-5,8,10,12H,6-7,9H2,1-2H3
InChIKeyRQNDCOZAVFSFPA-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.94
Rot. Bonds4

About N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide

N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide (PubChem CID 80673655) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide
PubChem CID80673655
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)CC2CC(Br)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-16(9-10-6-12(15)7-10)14(17)11-4-3-5-13(8-11)18-2/h3-5,8,10,12H,6-7,9H2,1-2H3
InChIKeyRQNDCOZAVFSFPA-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.94
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,4-dimethylbenzamide
CID 80676384
N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 80672473
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 115354532
N-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
3-methoxy-N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]benzamide
CID 29055686
3-methoxy-N-methyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]benzamide
CID 29055690
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
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
N,N-dihydroxy-3-methoxybenzamide
CID 91426750
N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide
CID 104555963
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide (CID 80673655) is N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide is COc1cccc(C(=O)N(C)CC2CC(Br)C2)c1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide?
The InChIKey is RQNDCOZAVFSFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-16(9-10-6-12(15)7-10)14(17)11-4-3-5-13(8-11)18-2/h3-5,8,10,12H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide?
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide has a molecular weight of 312.21 g/mol, XLogP of 2.94, 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-methylbenzamide is sourced from PubChem (CID 80673655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).