3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine

C22H41N3 — CID 174302535

IUPAC3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1cccc(N)c1N
InChIInChI=1S/C22H41N3/c1-5-9-12-18(7-3)16-25(17-19(8-4)13-10-6-2)21-15-11-14-20(23)22(21)24/h11,14-15,18-19H,5-10,12-13,16-17,23-24H2,1-4H3
InChIKeyUSCSLKJJXYBPBJ-UHFFFAOYSA-N
MW347.59 g/mol
LogP6.09
Rot. Bonds13

About 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine

3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine (PubChem CID 174302535) has the molecular formula C22H41N3 and a molecular weight of 347.59 g/mol. Its IUPAC name is 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine.

Molecular Properties

Compound Name3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine
PubChem CID174302535
Molecular FormulaC22H41N3
Molecular Weight347.59 g/mol
Exact Mass347.33
IUPAC Name3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1cccc(N)c1N
InChIInChI=1S/C22H41N3/c1-5-9-12-18(7-3)16-25(17-19(8-4)13-10-6-2)21-15-11-14-20(23)22(21)24/h11,14-15,18-19H,5-10,12-13,16-17,23-24H2,1-4H3
InChIKeyUSCSLKJJXYBPBJ-UHFFFAOYSA-N
XLogP6.09
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-ethyl-3-N-(2-ethylhexyl)benzene-1,3-diamine
CID 63532934
3-N-ethyl-3-N-(2-ethylbutyl)-2-methylbenzene-1,3-diamine
CID 63076761
3-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81190456
2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide
CID 144577375
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
4-ethoxy-N,N-bis(2-ethylhexyl)aniline
CID 59373143
2-amino-N-(2-ethylhexyl)-6-methylbenzamide
CID 107819599
3-(2-ethylhexylsulfonyl)-2-methylaniline
CID 81191238
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
2-(2-ethylhexoxymethyl)-3-fluoroaniline
CID 63331598
3-chloro-2-(2-ethylhexylsulfinyl)aniline
CID 81185827

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine?
The IUPAC name of 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine (CID 174302535) is 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine.
What is the SMILES notation for 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine?
The canonical SMILES for 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine is CCCCC(CC)CN(CC(CC)CCCC)c1cccc(N)c1N.
What is the InChIKey of 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine?
The InChIKey is USCSLKJJXYBPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3/c1-5-9-12-18(7-3)16-25(17-19(8-4)13-10-6-2)21-15-11-14-20(23)22(21)24/h11,14-15,18-19H,5-10,12-13,16-17,23-24H2,1-4H3.
What are the key properties of 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine?
3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine has a molecular weight of 347.59 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine is sourced from PubChem (CID 174302535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).