N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine

C14H21BrN2O — CID 115249579

IUPACN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine
SMILESCc1ccc(Br)cc1CCNCC1(CN)COC1
InChIInChI=1S/C14H21BrN2O/c1-11-2-3-13(15)6-12(11)4-5-17-8-14(7-16)9-18-10-14/h2-3,6,17H,4-5,7-10,16H2,1H3
InChIKeySXIAMHVGZZMYAB-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.86
Rot. Bonds6

About N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine (PubChem CID 115249579) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine
PubChem CID115249579
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine
SMILESCc1ccc(Br)cc1CCNCC1(CN)COC1
InChIInChI=1S/C14H21BrN2O/c1-11-2-3-13(15)6-12(11)4-5-17-8-14(7-16)9-18-10-14/h2-3,6,17H,4-5,7-10,16H2,1H3
InChIKeySXIAMHVGZZMYAB-UHFFFAOYSA-N
XLogP1.86
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.86
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-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine
CID 115249596
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
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 115249582
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(2,3,4-trimethylphenyl)methanamine
CID 115249465
N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198789
1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
CID 115121662
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202149
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248127
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(2-bromophenyl)ethanamine
CID 115244360
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(4-propylphenyl)methanamine
CID 115249403
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115249649

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine?
The IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine (CID 115249579) is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine.
What is the SMILES notation for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine?
The canonical SMILES for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine is Cc1ccc(Br)cc1CCNCC1(CN)COC1.
What is the InChIKey of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine?
The InChIKey is SXIAMHVGZZMYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-11-2-3-13(15)6-12(11)4-5-17-8-14(7-16)9-18-10-14/h2-3,6,17H,4-5,7-10,16H2,1H3.
What are the key properties of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine?
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine has a molecular weight of 313.24 g/mol, XLogP of 1.86, 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-(5-bromo-2-methylphenyl)ethanamine is sourced from PubChem (CID 115249579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).