(3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine

C9H17NO — CID 88945607

IUPAC(3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine
SMILESC=C(OC(C)C)/C(N)=C\CC
InChIInChI=1S/C9H17NO/c1-5-6-9(10)8(4)11-7(2)3/h6-7H,4-5,10H2,1-3H3/b9-6+
InChIKeySTBZYZPNVUABIN-RMKNXTFCSA-N
MW155.24 g/mol
LogP2.18
Rot. Bonds4

About (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine

(3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine (PubChem CID 88945607) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine.

Molecular Properties

Compound Name(3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine
PubChem CID88945607
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine
SMILESC=C(OC(C)C)/C(N)=C\CC
InChIInChI=1S/C9H17NO/c1-5-6-9(10)8(4)11-7(2)3/h6-7H,4-5,10H2,1-3H3/b9-6+
InChIKeySTBZYZPNVUABIN-RMKNXTFCSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-2-propan-2-yloxyhexa-1,3-dien-3-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 (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine?
The IUPAC name of (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine (CID 88945607) is (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine.
What is the SMILES notation for (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine?
The canonical SMILES for (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine is C=C(OC(C)C)/C(N)=C\CC.
What is the InChIKey of (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine?
The InChIKey is STBZYZPNVUABIN-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-6-9(10)8(4)11-7(2)3/h6-7H,4-5,10H2,1-3H3/b9-6+.
What are the key properties of (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine?
(3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine has a molecular weight of 155.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine is sourced from PubChem (CID 88945607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).