N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine

C14H25NO — CID 139438023

IUPACN-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine
SMILESC=CC(=C)NCCCCCCOCC(=C)C
InChIInChI=1S/C14H25NO/c1-5-14(4)15-10-8-6-7-9-11-16-12-13(2)3/h5,15H,1-2,4,6-12H2,3H3
InChIKeyJMAUBJZGKNAZBR-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.43
Rot. Bonds11

About N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine

N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine (PubChem CID 139438023) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine
PubChem CID139438023
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC NameN-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine
SMILESC=CC(=C)NCCCCCCOCC(=C)C
InChIInChI=1S/C14H25NO/c1-5-14(4)15-10-8-6-7-9-11-16-12-13(2)3/h5,15H,1-2,4,6-12H2,3H3
InChIKeyJMAUBJZGKNAZBR-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-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-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine (CID 139438023) is N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine is C=CC(=C)NCCCCCCOCC(=C)C.
What is the InChIKey of N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine?
The InChIKey is JMAUBJZGKNAZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-5-14(4)15-10-8-6-7-9-11-16-12-13(2)3/h5,15H,1-2,4,6-12H2,3H3.
What are the key properties of N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine?
N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine has a molecular weight of 223.36 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-6-(2-methylprop-2-enoxy)hexan-1-amine is sourced from PubChem (CID 139438023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).