1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine

C13H21BrN2O — CID 102814709

IUPAC1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine
SMILESCN(C)C(C)(C)COc1cc(Br)cc(CN)c1
InChIInChI=1S/C13H21BrN2O/c1-13(2,16(3)4)9-17-12-6-10(8-15)5-11(14)7-12/h5-7H,8-9,15H2,1-4H3
InChIKeyMMNJMIWLYNNWTQ-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.63
Rot. Bonds5

About 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine

1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine (PubChem CID 102814709) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine
PubChem CID102814709
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine
SMILESCN(C)C(C)(C)COc1cc(Br)cc(CN)c1
InChIInChI=1S/C13H21BrN2O/c1-13(2,16(3)4)9-17-12-6-10(8-15)5-11(14)7-12/h5-7H,8-9,15H2,1-4H3
InChIKeyMMNJMIWLYNNWTQ-UHFFFAOYSA-N
XLogP2.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dimethyl(2-(3-((methylamino)methyl)phenoxy)ethyl)amine
CID 28338639
3-Bromo-5-methoxybenzenemethanamine
CID 53414441
3-[2-(Dimethylamino)ethoxy]benzenemethanamine
CID 16771284
(1S)-1-{3-[2-(dimethylamino)ethoxy]phenyl}ethan-1-amine
CID 30073858
(1R)-N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
CID 117894694
(1R)-N-[2-[3-bromo-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
CID 117894905
N-[2-[3-bromo-5-(difluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
CID 123168641
N-[2-[3-bromo-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
CID 123292922
2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 144790395
2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-fluoro-5-methoxyphenyl)methyl]ethanamine
CID 144950020
[3-Bromo-5-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methanamine
CID 174557173
N-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60658957

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine?
The IUPAC name of 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine (CID 102814709) is 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine.
What is the SMILES notation for 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine?
The canonical SMILES for 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine is CN(C)C(C)(C)COc1cc(Br)cc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine?
The InChIKey is MMNJMIWLYNNWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-13(2,16(3)4)9-17-12-6-10(8-15)5-11(14)7-12/h5-7H,8-9,15H2,1-4H3.
What are the key properties of 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine?
1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine has a molecular weight of 301.23 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-5-bromophenoxy]-N,N,2-trimethylpropan-2-amine is sourced from PubChem (CID 102814709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).