4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine

C13H21N — CID 143761015

IUPAC4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine
SMILESC=C(C)NCCCCC1=CCCC=C1
InChIInChI=1S/C13H21N/c1-12(2)14-11-7-6-10-13-8-4-3-5-9-13/h4,8-9,14H,1,3,5-7,10-11H2,2H3
InChIKeyBNCNOXYMPFFWNP-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.56
Rot. Bonds6

About 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine

4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine (PubChem CID 143761015) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine
PubChem CID143761015
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine
SMILESC=C(C)NCCCCC1=CCCC=C1
InChIInChI=1S/C13H21N/c1-12(2)14-11-7-6-10-13-8-4-3-5-9-13/h4,8-9,14H,1,3,5-7,10-11H2,2H3
InChIKeyBNCNOXYMPFFWNP-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine (CID 143761015) is 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine is C=C(C)NCCCCC1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine?
The InChIKey is BNCNOXYMPFFWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-12(2)14-11-7-6-10-13-8-4-3-5-9-13/h4,8-9,14H,1,3,5-7,10-11H2,2H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine?
4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine has a molecular weight of 191.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine is sourced from PubChem (CID 143761015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).