N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine

C16H28BrN3 — CID 63793805

IUPACN'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCCC(N)Cc1ccc(Br)cc1N(C)CCCN(C)C
InChIInChI=1S/C16H28BrN3/c1-5-15(18)11-13-7-8-14(17)12-16(13)20(4)10-6-9-19(2)3/h7-8,12,15H,5-6,9-11,18H2,1-4H3
InChIKeyDXNHDSMUEUEBTB-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.12
Rot. Bonds8

About N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 63793805) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID63793805
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC NameN'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCCC(N)Cc1ccc(Br)cc1N(C)CCCN(C)C
InChIInChI=1S/C16H28BrN3/c1-5-15(18)11-13-7-8-14(17)12-16(13)20(4)10-6-9-19(2)3/h7-8,12,15H,5-6,9-11,18H2,1-4H3
InChIKeyDXNHDSMUEUEBTB-UHFFFAOYSA-N
XLogP3.12
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminobutyl)-5-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81067248
2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 79859437
2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylbutyl)aniline
CID 55235251
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244
N'-[5-bromo-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63700074
2-(2-aminobutyl)-5-bromo-N-cyclopropyl-N-methylaniline
CID 55235438
2-(2-aminobutyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 63817422
2-(2-aminobutyl)-5-bromo-N-(4-fluorophenyl)-N-methylaniline
CID 63815629
2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63795766
2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 63786995
N'-[2-(2-aminobutyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63795925
2-(2-aminopropyl)-5-bromo-N-ethyl-N-methylaniline
CID 63786948

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 63793805) is N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine is CCC(N)Cc1ccc(Br)cc1N(C)CCCN(C)C.
What is the InChIKey of N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is DXNHDSMUEUEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-5-15(18)11-13-7-8-14(17)12-16(13)20(4)10-6-9-19(2)3/h7-8,12,15H,5-6,9-11,18H2,1-4H3.
What are the key properties of N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 342.33 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 63793805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).