N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine

C13H19BrN2O — CID 115249596

IUPACN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine
SMILESNCC1(CNCCc2ccccc2Br)COC1
InChIInChI=1S/C13H19BrN2O/c14-12-4-2-1-3-11(12)5-6-16-8-13(7-15)9-17-10-13/h1-4,16H,5-10,15H2
InChIKeyVYSBLLSCTFJZMQ-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.56
Rot. Bonds6

About N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine (PubChem CID 115249596) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine
PubChem CID115249596
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine
SMILESNCC1(CNCCc2ccccc2Br)COC1
InChIInChI=1S/C13H19BrN2O/c14-12-4-2-1-3-11(12)5-6-16-8-13(7-15)9-17-10-13/h1-4,16H,5-10,15H2
InChIKeyVYSBLLSCTFJZMQ-UHFFFAOYSA-N
XLogP1.56
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(2-bromophenyl)ethanamine
CID 115244360
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 115249582
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine
CID 115249579
[3-[(2-bromophenyl)methyl]oxetan-3-yl]methanamine
CID 116930588
3-[[2-(2-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248180
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(3,4-dimethylphenyl)ethanamine
CID 115249546
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2,4,6-trimethylphenyl)ethanamine
CID 115249565
[3-[[2-(2-methoxyphenyl)ethylamino]methyl]oxetan-3-yl]methanol
CID 115249100
2-(2-bromophenyl)-N-(chloromethyl)ethanamine
CID 115263436
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(2,3,4-trimethylphenyl)methanamine
CID 115249465
N'-[2-(2-bromophenyl)ethyl]-N-methylmethanediamine
CID 115227263
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(4-propylphenyl)methanamine
CID 115249403

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine?
The IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine (CID 115249596) is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine.
What is the SMILES notation for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine?
The canonical SMILES for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine is NCC1(CNCCc2ccccc2Br)COC1.
What is the InChIKey of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine?
The InChIKey is VYSBLLSCTFJZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c14-12-4-2-1-3-11(12)5-6-16-8-13(7-15)9-17-10-13/h1-4,16H,5-10,15H2.
What are the key properties of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine?
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine has a molecular weight of 299.21 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine is sourced from PubChem (CID 115249596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).