1-hexa-2,4-dien-3-yl-1,4-diazepane

C11H20N2 — CID 123860987

IUPAC1-hexa-2,4-dien-3-yl-1,4-diazepane
SMILESCC=CC(=CC)N1CCCNCC1
InChIInChI=1S/C11H20N2/c1-3-6-11(4-2)13-9-5-7-12-8-10-13/h3-4,6,12H,5,7-10H2,1-2H3
InChIKeyVERPFLPGNVGSBP-UHFFFAOYSA-N
MW180.30 g/mol
LogP1.76
Rot. Bonds2

About 1-hexa-2,4-dien-3-yl-1,4-diazepane

1-hexa-2,4-dien-3-yl-1,4-diazepane (PubChem CID 123860987) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 1-hexa-2,4-dien-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-hexa-2,4-dien-3-yl-1,4-diazepane
PubChem CID123860987
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name1-hexa-2,4-dien-3-yl-1,4-diazepane
SMILESCC=CC(=CC)N1CCCNCC1
InChIInChI=1S/C11H20N2/c1-3-6-11(4-2)13-9-5-7-12-8-10-13/h3-4,6,12H,5,7-10H2,1-2H3
InChIKeyVERPFLPGNVGSBP-UHFFFAOYSA-N
XLogP1.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 143191827
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 143846292
Butadienyl homopiperazine
CID 129845526
3-(6-methyl-2H-pyridin-1-yl)propan-1-amine
CID 19899440
1-[3-(dimethylamino)propyl]-N-ethyl-2H-pyridin-3-amine
CID 23004048
3-Methylidene-1-propan-2-yl-1,4-diazepane
CID 57530983
1,4-Diazepane;1,2-dihydropyridine
CID 69445939
1H-azepine;1,4-diazepane
CID 69845838
1-[3-(dimethylamino)propyl]-N-ethyl-2H-pyridin-5-amine
CID 70032577
N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine
CID 88867292
N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine
CID 88914723
N-buta-1,3-dien-2-yl-N',N'-diethylethane-1,2-diamine
CID 89233222

Frequently Asked Questions

What is the IUPAC name of 1-hexa-2,4-dien-3-yl-1,4-diazepane?
The IUPAC name of 1-hexa-2,4-dien-3-yl-1,4-diazepane (CID 123860987) is 1-hexa-2,4-dien-3-yl-1,4-diazepane.
What is the SMILES notation for 1-hexa-2,4-dien-3-yl-1,4-diazepane?
The canonical SMILES for 1-hexa-2,4-dien-3-yl-1,4-diazepane is CC=CC(=CC)N1CCCNCC1.
What is the InChIKey of 1-hexa-2,4-dien-3-yl-1,4-diazepane?
The InChIKey is VERPFLPGNVGSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-3-6-11(4-2)13-9-5-7-12-8-10-13/h3-4,6,12H,5,7-10H2,1-2H3.
What are the key properties of 1-hexa-2,4-dien-3-yl-1,4-diazepane?
1-hexa-2,4-dien-3-yl-1,4-diazepane has a molecular weight of 180.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-2,4-dien-3-yl-1,4-diazepane is sourced from PubChem (CID 123860987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).