N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine

C16H28BrN3 — CID 102994556

IUPACN'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C16H28BrN3/c1-4-19(5-2)8-7-9-20(6-3)13-14-10-15(17)12-16(18)11-14/h10-12H,4-9,13,18H2,1-3H3
InChIKeyJGBAYKBZVUQONQ-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.59
Rot. Bonds9

About N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine

N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine (PubChem CID 102994556) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
PubChem CID102994556
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC NameN'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C16H28BrN3/c1-4-19(5-2)8-7-9-20(6-3)13-14-10-15(17)12-16(18)11-14/h10-12H,4-9,13,18H2,1-3H3
InChIKeyJGBAYKBZVUQONQ-UHFFFAOYSA-N
XLogP3.59
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-5-bromophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 103349937
3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
CID 107869315
3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline
CID 112645909
N'-[(3-amino-5-methoxyphenyl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991518
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
4-[[3-(diethylamino)propyl-ethylamino]methyl]-2,6-dimethylphenol
CID 102999125
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
CID 102991610
N-[(3,5-diethylphenyl)methyl]-N-ethylbutan-1-amine
CID 157340132
3-[[ethyl(4-methylpentyl)amino]methyl]aniline
CID 83157449
3-[(dibutylamino)methyl]-5-methoxyaniline
CID 81149053
N'-[(3,5-dimethylphenyl)methyl]-N'-ethylethane-1,2-diamine
CID 61348360

Frequently Asked Questions

What is the IUPAC name of N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine (CID 102994556) is N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine is CCN(CC)CCCN(CC)Cc1cc(N)cc(Br)c1.
What is the InChIKey of N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The InChIKey is JGBAYKBZVUQONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-4-19(5-2)8-7-9-20(6-3)13-14-10-15(17)12-16(18)11-14/h10-12H,4-9,13,18H2,1-3H3.
What are the key properties of N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine has a molecular weight of 342.33 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine is sourced from PubChem (CID 102994556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).