N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine

C17H31N3 — CID 107926377

IUPACN'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)c1ccc(C)cc1CN
InChIInChI=1S/C17H31N3/c1-5-19(6-2)11-8-12-20(7-3)17-10-9-15(4)13-16(17)14-18/h9-10,13H,5-8,11-12,14,18H2,1-4H3
InChIKeyLJBOBSWFMZWBQG-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.01
Rot. Bonds9

About N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine

N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine (PubChem CID 107926377) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine
PubChem CID107926377
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)c1ccc(C)cc1CN
InChIInChI=1S/C17H31N3/c1-5-19(6-2)11-8-12-20(7-3)17-10-9-15(4)13-16(17)14-18/h9-10,13H,5-8,11-12,14,18H2,1-4H3
InChIKeyLJBOBSWFMZWBQG-UHFFFAOYSA-N
XLogP3.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
CID 114016626
N'-[3-(aminomethyl)-6-methyl-2-pyridinyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991359
2-(aminomethyl)-N,N-dibutyl-5-methylaniline
CID 55057054
N'-[3-(aminomethyl)-2,6-dimethyl-4-pyridinyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991366
2-(aminomethyl)-N-ethyl-4-fluoro-N-propylaniline
CID 43313949
N,N,N'-triethyl-N'-[4-fluoro-2-(methylaminomethyl)phenyl]propane-1,3-diamine
CID 102995296
3-N-[3-(diethylamino)propyl]-3-N-ethyl-2-methylbenzene-1,3-diamine
CID 102991274
N'-[2-(aminomethyl)-3-pyridinyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991383
4-[3-(diethylamino)propyl-ethylamino]-3-methylbenzaldehyde
CID 102994596
2-N-[3-(diethylamino)propyl]-2-N-ethyl-4-fluorobenzene-1,2-diamine
CID 102991223
5-[2-(aminomethyl)-N,4-dimethylanilino]pentan-1-ol
CID 114016676
2-(aminomethyl)-N-ethyl-N-(4-fluorophenyl)-4-methylaniline
CID 107926166

Frequently Asked Questions

What is the IUPAC name of N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine?
The IUPAC name of N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine (CID 107926377) is N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine is CCN(CC)CCCN(CC)c1ccc(C)cc1CN.
What is the InChIKey of N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine?
The InChIKey is LJBOBSWFMZWBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-5-19(6-2)11-8-12-20(7-3)17-10-9-15(4)13-16(17)14-18/h9-10,13H,5-8,11-12,14,18H2,1-4H3.
What are the key properties of N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine?
N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(aminomethyl)-4-methylphenyl]-N,N,N'-triethylpropane-1,3-diamine is sourced from PubChem (CID 107926377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).