2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine

C15H29N — CID 89230013

IUPAC2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine
SMILESC=CC(=C)C(CCCCCC)CNC(C)C
InChIInChI=1S/C15H29N/c1-6-8-9-10-11-15(14(5)7-2)12-16-13(3)4/h7,13,15-16H,2,5-6,8-12H2,1,3-4H3
InChIKeyKWMZUTNOAYJCBI-UHFFFAOYSA-N
MW223.40 g/mol
LogP4.31
Rot. Bonds10

About 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine

2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine (PubChem CID 89230013) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine
PubChem CID89230013
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine
SMILESC=CC(=C)C(CCCCCC)CNC(C)C
InChIInChI=1S/C15H29N/c1-6-8-9-10-11-15(14(5)7-2)12-16-13(3)4/h7,13,15-16H,2,5-6,8-12H2,1,3-4H3
InChIKeyKWMZUTNOAYJCBI-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine?
The IUPAC name of 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine (CID 89230013) is 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine?
The canonical SMILES for 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine is C=CC(=C)C(CCCCCC)CNC(C)C.
What is the InChIKey of 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine?
The InChIKey is KWMZUTNOAYJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-6-8-9-10-11-15(14(5)7-2)12-16-13(3)4/h7,13,15-16H,2,5-6,8-12H2,1,3-4H3.
What are the key properties of 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine?
2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine has a molecular weight of 223.40 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-N-propan-2-yloctan-1-amine is sourced from PubChem (CID 89230013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).