N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine

C14H28N4 — CID 177029177

IUPACN'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine
SMILESCC1=C(/N=C(\C)CCCCNCCN)NCCC1
InChIInChI=1S/C14H28N4/c1-12-6-5-10-17-14(12)18-13(2)7-3-4-9-16-11-8-15/h16-17H,3-11,15H2,1-2H3/b18-13+
InChIKeyAGFXLESMIAWJIM-QGOAFFKASA-N
MW252.41 g/mol
LogP1.78
Rot. Bonds8

About N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine

N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine (PubChem CID 177029177) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine
PubChem CID177029177
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC NameN'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine
SMILESCC1=C(/N=C(\C)CCCCNCCN)NCCC1
InChIInChI=1S/C14H28N4/c1-12-6-5-10-17-14(12)18-13(2)7-3-4-9-16-11-8-15/h16-17H,3-11,15H2,1-2H3/b18-13+
InChIKeyAGFXLESMIAWJIM-QGOAFFKASA-N
XLogP1.78
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine?
The IUPAC name of N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine (CID 177029177) is N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine is CC1=C(/N=C(\C)CCCCNCCN)NCCC1.
What is the InChIKey of N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine?
The InChIKey is AGFXLESMIAWJIM-QGOAFFKASA-N. The full InChI is InChI=1S/C14H28N4/c1-12-6-5-10-17-14(12)18-13(2)7-3-4-9-16-11-8-15/h16-17H,3-11,15H2,1-2H3/b18-13+.
What are the key properties of N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine?
N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine has a molecular weight of 252.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5E)-5-[(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)imino]hexyl]ethane-1,2-diamine is sourced from PubChem (CID 177029177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).