N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine

C14H30N2 — CID 121420130

IUPACN-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine
SMILESCCCCC/C(=C/CNCNC(C)C)CC
InChIInChI=1S/C14H30N2/c1-5-7-8-9-14(6-2)10-11-15-12-16-13(3)4/h10,13,15-16H,5-9,11-12H2,1-4H3/b14-10+
InChIKeyVFMCVVQIPSAYDK-GXDHUFHOSA-N
MW226.41 g/mol
LogP3.45
Rot. Bonds10

About N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine

N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine (PubChem CID 121420130) has the molecular formula C14H30N2 and a molecular weight of 226.41 g/mol. Its IUPAC name is N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine.

Molecular Properties

Compound NameN-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine
PubChem CID121420130
Molecular FormulaC14H30N2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC NameN-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine
SMILESCCCCC/C(=C/CNCNC(C)C)CC
InChIInChI=1S/C14H30N2/c1-5-7-8-9-14(6-2)10-11-15-12-16-13(3)4/h10,13,15-16H,5-9,11-12H2,1-4H3/b14-10+
InChIKeyVFMCVVQIPSAYDK-GXDHUFHOSA-N
XLogP3.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine?
The IUPAC name of N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine (CID 121420130) is N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine.
What is the SMILES notation for N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine?
The canonical SMILES for N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine is CCCCC/C(=C/CNCNC(C)C)CC.
What is the InChIKey of N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine?
The InChIKey is VFMCVVQIPSAYDK-GXDHUFHOSA-N. The full InChI is InChI=1S/C14H30N2/c1-5-7-8-9-14(6-2)10-11-15-12-16-13(3)4/h10,13,15-16H,5-9,11-12H2,1-4H3/b14-10+.
What are the key properties of N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine?
N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine has a molecular weight of 226.41 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-ethyloct-2-enyl]-N'-propan-2-ylmethanediamine is sourced from PubChem (CID 121420130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).