N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine

C19H37N3 — CID 67159097

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine
SMILESCCC1CCCCN1NCCNC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H37N3/c1-5-19-11-6-7-16-22(19)21-15-14-20-13-12-18(4)10-8-9-17(2)3/h9,12,19-21H,5-8,10-11,13-16H2,1-4H3/b18-12+
InChIKeyUJNKRPCECIJAQZ-LDADJPATSA-N
MW307.53 g/mol
LogP4.04
Rot. Bonds10

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine (PubChem CID 67159097) has the molecular formula C19H37N3 and a molecular weight of 307.53 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine
PubChem CID67159097
Molecular FormulaC19H37N3
Molecular Weight307.53 g/mol
Exact Mass307.30
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine
SMILESCCC1CCCCN1NCCNC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H37N3/c1-5-19-11-6-7-16-22(19)21-15-14-20-13-12-18(4)10-8-9-17(2)3/h9,12,19-21H,5-8,10-11,13-16H2,1-4H3/b18-12+
InChIKeyUJNKRPCECIJAQZ-LDADJPATSA-N
XLogP4.04
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine (CID 67159097) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine is CCC1CCCCN1NCCNC/C=C(\C)CCC=C(C)C.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine?
The InChIKey is UJNKRPCECIJAQZ-LDADJPATSA-N. The full InChI is InChI=1S/C19H37N3/c1-5-19-11-6-7-16-22(19)21-15-14-20-13-12-18(4)10-8-9-17(2)3/h9,12,19-21H,5-8,10-11,13-16H2,1-4H3/b18-12+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine has a molecular weight of 307.53 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-ethylpiperidin-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 67159097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).