N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene

C20H31NO — CID 21485690

IUPACN,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene
SMILESCCCCCC#CCN(CC)CC.CCOc1ccc2cc1-2
InChIInChI=1S/C12H23N.C8H8O/c1-4-7-8-9-10-11-12-13(5-2)6-3;1-2-9-8-4-3-6-5-7(6)8/h4-9,12H2,1-3H3;3-5H,2H2,1H3
InChIKeyCKWNJVPLNZGSDG-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.98
Rot. Bonds8

About N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene

N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene (PubChem CID 21485690) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene.

Molecular Properties

Compound NameN,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene
PubChem CID21485690
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC NameN,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene
SMILESCCCCCC#CCN(CC)CC.CCOc1ccc2cc1-2
InChIInChI=1S/C12H23N.C8H8O/c1-4-7-8-9-10-11-12-13(5-2)6-3;1-2-9-8-4-3-6-5-7(6)8/h4-9,12H2,1-3H3;3-5H,2H2,1H3
InChIKeyCKWNJVPLNZGSDG-UHFFFAOYSA-N
XLogP4.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene with MolForge

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Related Compounds

6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine
CID 21485521
1,4-diethoxy-2-(4-ethoxyphenyl)benzene;molecular nitrogen
CID 70564094
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-butoxybicyclo[3.1.0]hexa-1,3,5-triene;4-butoxypyridazine
CID 174337763
henicos-8-yne
CID 22224321
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
3-(3-aminophenyl)-4-ethoxyaniline
CID 68787828
5-[2-[butyl(ethyl)amino]ethyl]-2-ethoxyaniline
CID 82256179
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene
CID 63434571
N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine
CID 82215395

Frequently Asked Questions

What is the IUPAC name of N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene?
The IUPAC name of N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene (CID 21485690) is N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene.
What is the SMILES notation for N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene?
The canonical SMILES for N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene is CCCCCC#CCN(CC)CC.CCOc1ccc2cc1-2.
What is the InChIKey of N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene?
The InChIKey is CKWNJVPLNZGSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C8H8O/c1-4-7-8-9-10-11-12-13(5-2)6-3;1-2-9-8-4-3-6-5-7(6)8/h4-9,12H2,1-3H3;3-5H,2H2,1H3.
What are the key properties of N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene?
N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene has a molecular weight of 301.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene is sourced from PubChem (CID 21485690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).