(3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine

C12H22N2O — CID 142831288

IUPAC(3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine
SMILESC=C(N)/C=C\C(=C/C)OCCCN(C)C
InChIInChI=1S/C12H22N2O/c1-5-12(8-7-11(2)13)15-10-6-9-14(3)4/h5,7-8H,2,6,9-10,13H2,1,3-4H3/b8-7-,12-5+
InChIKeyAIKZSDBJCVPGDA-KRMQVSRUSA-N
MW210.32 g/mol
LogP1.89
Rot. Bonds7

About (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine

(3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine (PubChem CID 142831288) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine
PubChem CID142831288
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine
SMILESC=C(N)/C=C\C(=C/C)OCCCN(C)C
InChIInChI=1S/C12H22N2O/c1-5-12(8-7-11(2)13)15-10-6-9-14(3)4/h5,7-8H,2,6,9-10,13H2,1,3-4H3/b8-7-,12-5+
InChIKeyAIKZSDBJCVPGDA-KRMQVSRUSA-N
XLogP1.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine (CID 142831288) is (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine is C=C(N)/C=C\C(=C/C)OCCCN(C)C.
What is the InChIKey of (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine?
The InChIKey is AIKZSDBJCVPGDA-KRMQVSRUSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-12(8-7-11(2)13)15-10-6-9-14(3)4/h5,7-8H,2,6,9-10,13H2,1,3-4H3/b8-7-,12-5+.
What are the key properties of (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine?
(3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine has a molecular weight of 210.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[3-(dimethylamino)propoxy]hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 142831288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).