1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane

C11H20N2 — CID 135269867

IUPAC1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane
SMILESC=C=C(C(C)C)N1CCCNCC1
InChIInChI=1S/C11H20N2/c1-4-11(10(2)3)13-8-5-6-12-7-9-13/h10,12H,1,5-9H2,2-3H3
InChIKeyZZNXZMMVXISXSS-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.61
Rot. Bonds2

About 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane

1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane (PubChem CID 135269867) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane
PubChem CID135269867
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane
SMILESC=C=C(C(C)C)N1CCCNCC1
InChIInChI=1S/C11H20N2/c1-4-11(10(2)3)13-8-5-6-12-7-9-13/h10,12H,1,5-9H2,2-3H3
InChIKeyZZNXZMMVXISXSS-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane?
The IUPAC name of 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane (CID 135269867) is 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane is C=C=C(C(C)C)N1CCCNCC1.
What is the InChIKey of 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane?
The InChIKey is ZZNXZMMVXISXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-4-11(10(2)3)13-8-5-6-12-7-9-13/h10,12H,1,5-9H2,2-3H3.
What are the key properties of 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane?
1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane has a molecular weight of 180.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpenta-1,2-dien-3-yl)-1,4-diazepane is sourced from PubChem (CID 135269867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).