3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine

C13H20N2 — CID 155471393

IUPAC3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine
SMILESC/C=C\CC=C(C)C1=NC=CCN(C)C1
InChIInChI=1S/C13H20N2/c1-4-5-6-8-12(2)13-11-15(3)10-7-9-14-13/h4-5,7-9H,6,10-11H2,1-3H3/b5-4-,12-8?
InChIKeyMAHYZLQUDZMRHX-JXBIRTMVSA-N
MW204.32 g/mol
LogP2.80
Rot. Bonds3

About 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine

3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine (PubChem CID 155471393) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine.

Molecular Properties

Compound Name3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine
PubChem CID155471393
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine
SMILESC/C=C\CC=C(C)C1=NC=CCN(C)C1
InChIInChI=1S/C13H20N2/c1-4-5-6-8-12(2)13-11-15(3)10-7-9-14-13/h4-5,7-9H,6,10-11H2,1-3H3/b5-4-,12-8?
InChIKeyMAHYZLQUDZMRHX-JXBIRTMVSA-N
XLogP2.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine
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(4Z)-N-ethenyl-4-ethylidene-1-methylpyrrolidin-3-imine
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(3E)-2-ethyl-3-ethylidene-N-methyl-N-propyl-4H-pyridin-4-amine
CID 132195135
1-(2,7-dimethyl-4H-azepin-6-yl)-N,N-dimethylmethanamine
CID 134406833
(E)-N,N-dimethyl-3-(3-methyl-4H-azepin-7-yl)but-2-en-2-amine
CID 134476976
(Z)-2-[[(4Z)-4-ethylidene-1-propan-2-ylpyrrolidin-3-ylidene]amino]ethenamine
CID 135213426
6,7-dimethyl-4H-azepine;ethane
CID 142091836
(4Z)-N-ethenyl-4-ethylidene-1-methylpiperidin-3-imine;methane
CID 142162049

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine?
The IUPAC name of 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine (CID 155471393) is 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine.
What is the SMILES notation for 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine?
The canonical SMILES for 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine is C/C=C\CC=C(C)C1=NC=CCN(C)C1.
What is the InChIKey of 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine?
The InChIKey is MAHYZLQUDZMRHX-JXBIRTMVSA-N. The full InChI is InChI=1S/C13H20N2/c1-4-5-6-8-12(2)13-11-15(3)10-7-9-14-13/h4-5,7-9H,6,10-11H2,1-3H3/b5-4-,12-8?.
What are the key properties of 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine?
3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine has a molecular weight of 204.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-hepta-2,5-dien-2-yl]-1-methyl-2,7-dihydro-1,4-diazepine is sourced from PubChem (CID 155471393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).