N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C16H28BrN3 — CID 102997500

IUPACN'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)Cc1ccc(CNC)cc1Br
InChIInChI=1S/C16H28BrN3/c1-5-20(10-6-9-19(3)4)13-15-8-7-14(12-18-2)11-16(15)17/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3
InChIKeyWBVSPUHZBUUPKN-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.94
Rot. Bonds9

About N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102997500) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102997500
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC NameN'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)Cc1ccc(CNC)cc1Br
InChIInChI=1S/C16H28BrN3/c1-5-20(10-6-9-19(3)4)13-15-8-7-14(12-18-2)11-16(15)17/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3
InChIKeyWBVSPUHZBUUPKN-UHFFFAOYSA-N
XLogP2.94
TPSA18.51 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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-prop-2-enylpropan-1-amine
CID 102771722
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
CID 102769494
N-[[3-bromo-4-[[ethyl(propyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102769498
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
1-[3-bromo-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 102769304
N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 102769521
N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 102771134
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline
CID 102770113
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340393
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline
CID 102770073
[3-bromo-4-[(dibutylamino)methyl]phenyl]methanol
CID 11624042
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 102770674

Frequently Asked Questions

What is the IUPAC name of N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102997500) is N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCN(CCCN(C)C)Cc1ccc(CNC)cc1Br.
What is the InChIKey of N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is WBVSPUHZBUUPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-5-20(10-6-9-19(3)4)13-15-8-7-14(12-18-2)11-16(15)17/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 342.33 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102997500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).