3,6-dimethyl-1-propyl-1-azacyclohept-4-yne

C11H19N — CID 143070430

IUPAC3,6-dimethyl-1-propyl-1-azacyclohept-4-yne
SMILESCCCN1CC(C)C#CC(C)C1
InChIInChI=1S/C11H19N/c1-4-7-12-8-10(2)5-6-11(3)9-12/h10-11H,4,7-9H2,1-3H3
InChIKeyJTEQEJDGJYPCRX-UHFFFAOYSA-N
MW165.28 g/mol
LogP1.99
Rot. Bonds2

About 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne

3,6-dimethyl-1-propyl-1-azacyclohept-4-yne (PubChem CID 143070430) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne.

Molecular Properties

Compound Name3,6-dimethyl-1-propyl-1-azacyclohept-4-yne
PubChem CID143070430
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name3,6-dimethyl-1-propyl-1-azacyclohept-4-yne
SMILESCCCN1CC(C)C#CC(C)C1
InChIInChI=1S/C11H19N/c1-4-7-12-8-10(2)5-6-11(3)9-12/h10-11H,4,7-9H2,1-3H3
InChIKeyJTEQEJDGJYPCRX-UHFFFAOYSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3,4-dimethyl-1-propylpyrrolidine
CID 59055005
2-methyl-5-propyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185272
3-methylsulfanyl-1-propylazetidine
CID 66695251
3-tert-butyl-1-propylazetidine
CID 134337419
N-(1-propylazetidin-3-yl)formamide
CID 131204150
3-chloro-5-methyl-1-propylpiperidine
CID 131151056
(1S,5S)-3-propyl-3-azabicyclo[3.2.1]octan-8-one
CID 98070007
N-ethyl-N-methyl-1-propylazetidin-3-amine
CID 142615882
(1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one
CID 98070002
(1S,5R)-8-(2-methylpropyl)-3-propyl-3,8-diazabicyclo[3.2.1]octane
CID 156558140
3,4-dihexyl-1-propylpyrrolidine
CID 174344132
7-propyl-3,9-dioxa-7-azabicyclo[3.3.1]nonane
CID 130626414

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne?
The IUPAC name of 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne (CID 143070430) is 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne.
What is the SMILES notation for 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne?
The canonical SMILES for 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne is CCCN1CC(C)C#CC(C)C1.
What is the InChIKey of 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne?
The InChIKey is JTEQEJDGJYPCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-4-7-12-8-10(2)5-6-11(3)9-12/h10-11H,4,7-9H2,1-3H3.
What are the key properties of 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne?
3,6-dimethyl-1-propyl-1-azacyclohept-4-yne has a molecular weight of 165.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-propyl-1-azacyclohept-4-yne is sourced from PubChem (CID 143070430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).