N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine

C13H23NO — CID 142258153

IUPACN-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine
SMILESC=C/C=C(\C=C/C)OCCNCCCC
InChIInChI=1S/C13H23NO/c1-4-7-10-14-11-12-15-13(8-5-2)9-6-3/h5-6,8-9,14H,2,4,7,10-12H2,1,3H3/b9-6-,13-8+
InChIKeyTUIACXYDTSKKBG-CMLKFSTMSA-N
MW209.33 g/mol
LogP3.04
Rot. Bonds9

About N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine

N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine (PubChem CID 142258153) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine
PubChem CID142258153
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine
SMILESC=C/C=C(\C=C/C)OCCNCCCC
InChIInChI=1S/C13H23NO/c1-4-7-10-14-11-12-15-13(8-5-2)9-6-3/h5-6,8-9,14H,2,4,7,10-12H2,1,3H3/b9-6-,13-8+
InChIKeyTUIACXYDTSKKBG-CMLKFSTMSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-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 N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine?
The IUPAC name of N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine (CID 142258153) is N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine.
What is the SMILES notation for N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine?
The canonical SMILES for N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine is C=C/C=C(\C=C/C)OCCNCCCC.
What is the InChIKey of N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine?
The InChIKey is TUIACXYDTSKKBG-CMLKFSTMSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-7-10-14-11-12-15-13(8-5-2)9-6-3/h5-6,8-9,14H,2,4,7,10-12H2,1,3H3/b9-6-,13-8+.
What are the key properties of N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine?
N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine has a molecular weight of 209.33 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]butan-1-amine is sourced from PubChem (CID 142258153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).