2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine

C20H45N3 — CID 19778694

IUPAC2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine
SMILESCCCCCCCCNCCCCCCNCC(N)(CC)CC
InChIInChI=1S/C20H45N3/c1-4-7-8-9-10-13-16-22-17-14-11-12-15-18-23-19-20(21,5-2)6-3/h22-23H,4-19,21H2,1-3H3
InChIKeyPTLCGMBHNVOWFX-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.60
Rot. Bonds18

About 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine

2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine (PubChem CID 19778694) has the molecular formula C20H45N3 and a molecular weight of 327.60 g/mol. Its IUPAC name is 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine
PubChem CID19778694
Molecular FormulaC20H45N3
Molecular Weight327.60 g/mol
Exact Mass327.36
IUPAC Name2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine
SMILESCCCCCCCCNCCCCCCNCC(N)(CC)CC
InChIInChI=1S/C20H45N3/c1-4-7-8-9-10-13-16-22-17-14-11-12-15-18-23-19-20(21,5-2)6-3/h22-23H,4-19,21H2,1-3H3
InChIKeyPTLCGMBHNVOWFX-UHFFFAOYSA-N
XLogP4.60
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine (CID 19778694) is 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine is CCCCCCCCNCCCCCCNCC(N)(CC)CC.
What is the InChIKey of 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine?
The InChIKey is PTLCGMBHNVOWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45N3/c1-4-7-8-9-10-13-16-22-17-14-11-12-15-18-23-19-20(21,5-2)6-3/h22-23H,4-19,21H2,1-3H3.
What are the key properties of 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine?
2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine has a molecular weight of 327.60 g/mol, XLogP of 4.60, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-[6-(octylamino)hexyl]butane-1,2-diamine is sourced from PubChem (CID 19778694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).