7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine

C15H28N2 — CID 91039751

IUPAC7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine
SMILESCC=CCC1(C)CCCN=C(C(C)CCC)N1
InChIInChI=1S/C15H28N2/c1-5-7-10-15(4)11-8-12-16-14(17-15)13(3)9-6-2/h5,7,13H,6,8-12H2,1-4H3,(H,16,17)
InChIKeyJQLOGTVGKFJJCC-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.93
Rot. Bonds5

About 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine

7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine (PubChem CID 91039751) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine.

Molecular Properties

Compound Name7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine
PubChem CID91039751
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine
SMILESCC=CCC1(C)CCCN=C(C(C)CCC)N1
InChIInChI=1S/C15H28N2/c1-5-7-10-15(4)11-8-12-16-14(17-15)13(3)9-6-2/h5,7,13H,6,8-12H2,1-4H3,(H,16,17)
InChIKeyJQLOGTVGKFJJCC-UHFFFAOYSA-N
XLogP3.93
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
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'-propan-2-ylcyclohex-3-ene-1-carboximidamide
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(9E)-N,4,11,11-tetramethyl-9-[(3E)-penta-1,3-dien-3-yl]-1-azacycloundeca-7,9-dien-2-imine
CID 166650825
N-[(4Z)-1-bicyclo[6.1.0]non-4-enyl]-N'-methylpropanimidamide
CID 166724762
N',3-dimethyl-N-[(E)-oct-4-en-3-yl]pentanimidamide
CID 173662507
N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide
CID 176529429
(Z)-N-(N-ethyl-C-methylcarbonimidoyl)-2-methylhex-4-enimidamide
CID 176540922
N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79508262
N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508370
N-(cyclohex-3-en-1-ylmethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508371
N-(1-methylcyclohex-3-en-1-yl)-2,3,4,5-tetrahydropyridin-6-amine
CID 130951993

Frequently Asked Questions

What is the IUPAC name of 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine?
The IUPAC name of 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine (CID 91039751) is 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine.
What is the SMILES notation for 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine?
The canonical SMILES for 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine is CC=CCC1(C)CCCN=C(C(C)CCC)N1.
What is the InChIKey of 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine?
The InChIKey is JQLOGTVGKFJJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-5-7-10-15(4)11-8-12-16-14(17-15)13(3)9-6-2/h5,7,13H,6,8-12H2,1-4H3,(H,16,17).
What are the key properties of 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine?
7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine has a molecular weight of 236.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine is sourced from PubChem (CID 91039751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).