3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane

C14H24N2 — CID 106221926

IUPAC3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane
SMILESC#CCCCN1CCCNC(C)(C2CC2)C1
InChIInChI=1S/C14H24N2/c1-3-4-5-10-16-11-6-9-15-14(2,12-16)13-7-8-13/h1,13,15H,4-12H2,2H3
InChIKeyCCTJQMLGIUYPPZ-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.86
Rot. Bonds4

About 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane

3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane (PubChem CID 106221926) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane
PubChem CID106221926
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane
SMILESC#CCCCN1CCCNC(C)(C2CC2)C1
InChIInChI=1S/C14H24N2/c1-3-4-5-10-16-11-6-9-15-14(2,12-16)13-7-8-13/h1,13,15H,4-12H2,2H3
InChIKeyCCTJQMLGIUYPPZ-UHFFFAOYSA-N
XLogP1.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane (CID 106221926) is 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane is C#CCCCN1CCCNC(C)(C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane?
The InChIKey is CCTJQMLGIUYPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-3-4-5-10-16-11-6-9-15-14(2,12-16)13-7-8-13/h1,13,15H,4-12H2,2H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane?
3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane has a molecular weight of 220.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-pent-4-ynyl-1,4-diazepane is sourced from PubChem (CID 106221926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).