N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine

C14H24BrN3 — CID 63700074

IUPACN'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCNCc1ccc(Br)cc1N(C)CCCN(C)C
InChIInChI=1S/C14H24BrN3/c1-16-11-12-6-7-13(15)10-14(12)18(4)9-5-8-17(2)3/h6-7,10,16H,5,8-9,11H2,1-4H3
InChIKeyGDUVQDFSIIVQON-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.56
Rot. Bonds7

About N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 63700074) has the molecular formula C14H24BrN3 and a molecular weight of 314.27 g/mol. Its IUPAC name is N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID63700074
Molecular FormulaC14H24BrN3
Molecular Weight314.27 g/mol
Exact Mass313.12
IUPAC NameN'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCNCc1ccc(Br)cc1N(C)CCCN(C)C
InChIInChI=1S/C14H24BrN3/c1-16-11-12-6-7-13(15)10-14(12)18(4)9-5-8-17(2)3/h6-7,10,16H,5,8-9,11H2,1-4H3
InChIKeyGDUVQDFSIIVQON-UHFFFAOYSA-N
XLogP2.56
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N,N-dimethyl-2-(methylaminomethyl)aniline
CID 43281259
N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63793805
5-bromo-N,N-diethyl-2-(methylaminomethyl)aniline
CID 43280334
4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
CID 63695237
5-bromo-N-butan-2-yl-N-methyl-2-(methylaminomethyl)aniline
CID 43281950
5-bromo-N-methyl-2-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61442401
N,N,N'-trimethyl-N'-[2-(methylaminomethyl)phenyl]ethane-1,2-diamine
CID 63699905
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-N-methyl-2-(methylaminomethyl)aniline
CID 63683349
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline
CID 112662299
5-bromo-N-(2-methoxyethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 55146082
5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-propylaniline
CID 43281873
5-bromo-N-ethyl-N-(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 54949226

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 63700074) is N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine is CNCc1ccc(Br)cc1N(C)CCCN(C)C.
What is the InChIKey of N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is GDUVQDFSIIVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3/c1-16-11-12-6-7-13(15)10-14(12)18(4)9-5-8-17(2)3/h6-7,10,16H,5,8-9,11H2,1-4H3.
What are the key properties of N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 314.27 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 63700074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).