ethane;3-ethyl-1-hept-4-ynylazetidine

C14H27N — CID 176983054

IUPACethane;3-ethyl-1-hept-4-ynylazetidine
SMILESCC.CCC#CCCCN1CC(CC)C1
InChIInChI=1S/C12H21N.C2H6/c1-3-5-6-7-8-9-13-10-12(4-2)11-13;1-2/h12H,3-4,7-11H2,1-2H3;1-2H3
InChIKeyYPEDRHQYYYVTJC-UHFFFAOYSA-N
MW209.38 g/mol
LogP3.55
Rot. Bonds4

About ethane;3-ethyl-1-hept-4-ynylazetidine

ethane;3-ethyl-1-hept-4-ynylazetidine (PubChem CID 176983054) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is ethane;3-ethyl-1-hept-4-ynylazetidine.

Molecular Properties

Compound Nameethane;3-ethyl-1-hept-4-ynylazetidine
PubChem CID176983054
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Nameethane;3-ethyl-1-hept-4-ynylazetidine
SMILESCC.CCC#CCCCN1CC(CC)C1
InChIInChI=1S/C12H21N.C2H6/c1-3-5-6-7-8-9-13-10-12(4-2)11-13;1-2/h12H,3-4,7-11H2,1-2H3;1-2H3
InChIKeyYPEDRHQYYYVTJC-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-1-hept-4-ynylpiperidine
CID 134581780
4-(3-ethylazetidin-1-yl)butan-2-amine
CID 79677546
1,3-diethylazetidine;1,2-dimethylaziridine
CID 161379483
3-[2-(3-ethylazetidin-1-yl)ethylsulfanyl]propan-1-ol
CID 106305047
methane;bis(oct-3-yne)
CID 159540057
1-cyclopropyl-2-(3-ethylazetidin-1-yl)ethanamine
CID 115301558
3-(3-ethylpyrrolidin-1-yl)propan-1-ol
CID 67281983
3-ethyl-1-[(4-ethylcyclohexyl)methyl]azetidine
CID 130320709
1,3-diethylpyrrolidine;ethane
CID 145103245
2-[2-(3-ethylazetidin-1-yl)ethyl]pyrrolidine
CID 114794707
6-(3-ethylpyrrolidin-1-yl)hexan-1-ol
CID 103748114
3-ethyl-1-heptylpiperidine
CID 171569576

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-1-hept-4-ynylazetidine?
The IUPAC name of ethane;3-ethyl-1-hept-4-ynylazetidine (CID 176983054) is ethane;3-ethyl-1-hept-4-ynylazetidine.
What is the SMILES notation for ethane;3-ethyl-1-hept-4-ynylazetidine?
The canonical SMILES for ethane;3-ethyl-1-hept-4-ynylazetidine is CC.CCC#CCCCN1CC(CC)C1.
What is the InChIKey of ethane;3-ethyl-1-hept-4-ynylazetidine?
The InChIKey is YPEDRHQYYYVTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.C2H6/c1-3-5-6-7-8-9-13-10-12(4-2)11-13;1-2/h12H,3-4,7-11H2,1-2H3;1-2H3.
What are the key properties of ethane;3-ethyl-1-hept-4-ynylazetidine?
ethane;3-ethyl-1-hept-4-ynylazetidine has a molecular weight of 209.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-1-hept-4-ynylazetidine is sourced from PubChem (CID 176983054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).