1-hex-5-ynyl-3-methyl-1,4-diazepane

C12H22N2 — CID 106211631

IUPAC1-hex-5-ynyl-3-methyl-1,4-diazepane
SMILESC#CCCCCN1CCCNC(C)C1
InChIInChI=1S/C12H22N2/c1-3-4-5-6-9-14-10-7-8-13-12(2)11-14/h1,12-13H,4-11H2,2H3
InChIKeySBZYZBNDQJOYIL-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.47
Rot. Bonds4

About 1-hex-5-ynyl-3-methyl-1,4-diazepane

1-hex-5-ynyl-3-methyl-1,4-diazepane (PubChem CID 106211631) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-hex-5-ynyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-hex-5-ynyl-3-methyl-1,4-diazepane
PubChem CID106211631
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-hex-5-ynyl-3-methyl-1,4-diazepane
SMILESC#CCCCCN1CCCNC(C)C1
InChIInChI=1S/C12H22N2/c1-3-4-5-6-9-14-10-7-8-13-12(2)11-14/h1,12-13H,4-11H2,2H3
InChIKeySBZYZBNDQJOYIL-UHFFFAOYSA-N
XLogP1.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(5-methylhexyl)-1,4-diazepane
CID 115327095
1-(3-fluoropropyl)-3-methyl-1,4-diazepane
CID 81113476
3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115522482
1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
CID 113464190
3-methyl-1-(2-pyrrolidin-1-ylethyl)piperazine
CID 65448835
N-methyl-4-(3-methyl-1,4-diazepan-1-yl)-N-propan-2-ylbutan-1-amine
CID 64951139
3-methyl-1-(3-propoxypropyl)-1,4-diazepane
CID 82947779
1-pent-4-ynylpyrrolidine
CID 82363312
1-pent-4-ynyl-3-propylpiperazine
CID 106221930
3-methyl-1-prop-2-ynylpiperazine
CID 64926095
3-methyl-1-[2-(2-methylprop-2-enoxy)ethyl]-1,4-diazepane
CID 114469706
3-ethyl-1-pentyl-1,4-diazepane
CID 64869528

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-hex-5-ynyl-3-methyl-1,4-diazepane (CID 106211631) is 1-hex-5-ynyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-hex-5-ynyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-hex-5-ynyl-3-methyl-1,4-diazepane is C#CCCCCN1CCCNC(C)C1.
What is the InChIKey of 1-hex-5-ynyl-3-methyl-1,4-diazepane?
The InChIKey is SBZYZBNDQJOYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-4-5-6-9-14-10-7-8-13-12(2)11-14/h1,12-13H,4-11H2,2H3.
What are the key properties of 1-hex-5-ynyl-3-methyl-1,4-diazepane?
1-hex-5-ynyl-3-methyl-1,4-diazepane has a molecular weight of 194.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 106211631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).