4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine

C13H31N3 — CID 166072790

IUPAC4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine
SMILESCC(C)C(NCCN)C(C)(C(C)C)N(C)C
InChIInChI=1S/C13H31N3/c1-10(2)12(15-9-8-14)13(5,11(3)4)16(6)7/h10-12,15H,8-9,14H2,1-7H3
InChIKeyJBXXHHXEDOIRSQ-UHFFFAOYSA-N
MW229.41 g/mol
LogP1.54
Rot. Bonds7

About 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine

4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine (PubChem CID 166072790) has the molecular formula C13H31N3 and a molecular weight of 229.41 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine.

Molecular Properties

Compound Name4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine
PubChem CID166072790
Molecular FormulaC13H31N3
Molecular Weight229.41 g/mol
Exact Mass229.25
IUPAC Name4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine
SMILESCC(C)C(NCCN)C(C)(C(C)C)N(C)C
InChIInChI=1S/C13H31N3/c1-10(2)12(15-9-8-14)13(5,11(3)4)16(6)7/h10-12,15H,8-9,14H2,1-7H3
InChIKeyJBXXHHXEDOIRSQ-UHFFFAOYSA-N
XLogP1.54
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine?
The IUPAC name of 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine (CID 166072790) is 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine.
What is the SMILES notation for 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine?
The canonical SMILES for 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine is CC(C)C(NCCN)C(C)(C(C)C)N(C)C.
What is the InChIKey of 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine?
The InChIKey is JBXXHHXEDOIRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N3/c1-10(2)12(15-9-8-14)13(5,11(3)4)16(6)7/h10-12,15H,8-9,14H2,1-7H3.
What are the key properties of 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine?
4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine has a molecular weight of 229.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-3-N,3-N,2,3,5-pentamethylhexane-3,4-diamine is sourced from PubChem (CID 166072790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).