1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine

C14H19Br2NO — CID 80691494

IUPAC1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine
SMILESCOc1ccc(Br)cc1CN(C)CC1CC(Br)C1
InChIInChI=1S/C14H19Br2NO/c1-17(8-10-5-13(16)6-10)9-11-7-12(15)3-4-14(11)18-2/h3-4,7,10,13H,5-6,8-9H2,1-2H3
InChIKeyDNXBTZYPDWXBCG-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.06
Rot. Bonds5

About 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine

1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine (PubChem CID 80691494) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine
PubChem CID80691494
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine
SMILESCOc1ccc(Br)cc1CN(C)CC1CC(Br)C1
InChIInChI=1S/C14H19Br2NO/c1-17(8-10-5-13(16)6-10)9-11-7-12(15)3-4-14(11)18-2/h3-4,7,10,13H,5-6,8-9H2,1-2H3
InChIKeyDNXBTZYPDWXBCG-UHFFFAOYSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.06
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

3-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]cyclobutan-1-amine
CID 115214218
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-cyclopropylethanol
CID 111858724
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylbutan-1-amine
CID 54971591
1-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]pyrrolidine-2,5-dione
CID 2663779
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxyaniline
CID 62861974
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55192223
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-cyclopentylacetamide
CID 27098608
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,4-trimethylaniline
CID 63458833
1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64509087
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
1-cyclopropyl-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylmethanamine
CID 62017230

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine (CID 80691494) is 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine is COc1ccc(Br)cc1CN(C)CC1CC(Br)C1.
What is the InChIKey of 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine?
The InChIKey is DNXBTZYPDWXBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-17(8-10-5-13(16)6-10)9-11-7-12(15)3-4-14(11)18-2/h3-4,7,10,13H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine?
1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine has a molecular weight of 377.12 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 80691494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).