(2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine

C9H17N3 — CID 170107411

IUPAC(2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine
SMILES[H]/N=C(/C=C(\C)CNC)CC(=C)N
InChIInChI=1S/C9H17N3/c1-7(6-12-3)4-9(11)5-8(2)10/h4,11-12H,2,5-6,10H2,1,3H3/b7-4+,11-9-
InChIKeyLPQPDMZOIXXXJX-DHIFYFQBSA-N
MW167.26 g/mol
LogP1.03
Rot. Bonds5

About (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine

(2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine (PubChem CID 170107411) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine.

Molecular Properties

Compound Name(2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine
PubChem CID170107411
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name(2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine
SMILES[H]/N=C(/C=C(\C)CNC)CC(=C)N
InChIInChI=1S/C9H17N3/c1-7(6-12-3)4-9(11)5-8(2)10/h4,11-12H,2,5-6,10H2,1,3H3/b7-4+,11-9-
InChIKeyLPQPDMZOIXXXJX-DHIFYFQBSA-N
XLogP1.03
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine?
The IUPAC name of (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine (CID 170107411) is (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine.
What is the SMILES notation for (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine?
The canonical SMILES for (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine is [H]/N=C(/C=C(\C)CNC)CC(=C)N.
What is the InChIKey of (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine?
The InChIKey is LPQPDMZOIXXXJX-DHIFYFQBSA-N. The full InChI is InChI=1S/C9H17N3/c1-7(6-12-3)4-9(11)5-8(2)10/h4,11-12H,2,5-6,10H2,1,3H3/b7-4+,11-9-.
What are the key properties of (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine?
(2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine has a molecular weight of 167.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-imino-1-N,2-dimethylhepta-2,6-diene-1,6-diamine is sourced from PubChem (CID 170107411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).