N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine

C16H28BrN3 — CID 102991581

IUPACN'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1ccc(N)cc1Br
InChIInChI=1S/C16H28BrN3/c1-4-19(5-2)10-7-11-20(6-3)13-14-8-9-15(18)12-16(14)17/h8-9,12H,4-7,10-11,13,18H2,1-3H3
InChIKeyRUORQUUZFAAXDY-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.59
Rot. Bonds9

About N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine

N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine (PubChem CID 102991581) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
PubChem CID102991581
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC NameN'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1ccc(N)cc1Br
InChIInChI=1S/C16H28BrN3/c1-4-19(5-2)10-7-11-20(6-3)13-14-8-9-15(18)12-16(14)17/h8-9,12H,4-7,10-11,13,18H2,1-3H3
InChIKeyRUORQUUZFAAXDY-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

3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
CID 102991610
2-[(4-amino-2-bromophenyl)methyl-ethylamino]acetamide
CID 103101438
2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60792944
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline
CID 63983056
N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997500
N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102994556
3-bromo-4-butylaniline
CID 126973176
5-amino-2-bromo-N-[3-(diethylamino)propyl]-N-ethylbenzamide
CID 102990935
3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline
CID 60797264
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-methoxyaniline
CID 107208306

Frequently Asked Questions

What is the IUPAC name of N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine (CID 102991581) is N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine is CCN(CC)CCCN(CC)Cc1ccc(N)cc1Br.
What is the InChIKey of N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The InChIKey is RUORQUUZFAAXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-4-19(5-2)10-7-11-20(6-3)13-14-8-9-15(18)12-16(14)17/h8-9,12H,4-7,10-11,13,18H2,1-3H3.
What are the key properties of N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
N'-[(4-amino-2-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'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine is sourced from PubChem (CID 102991581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).