ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen

C12H25NO — CID 155572399

IUPACethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen
SMILESCC.CCNC1=CCCC=C1OCC.[H][H]
InChIInChI=1S/C10H17NO.C2H6.H2/c1-3-11-9-7-5-6-8-10(9)12-4-2;1-2;/h7-8,11H,3-6H2,1-2H3;1-2H3;1H
InChIKeyMKBULFOXJBUUNV-UHFFFAOYSA-N
MW199.34 g/mol
LogP3.47
Rot. Bonds4

About ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen

ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen (PubChem CID 155572399) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen.

Molecular Properties

Compound Nameethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen
PubChem CID155572399
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Nameethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen
SMILESCC.CCNC1=CCCC=C1OCC.[H][H]
InChIInChI=1S/C10H17NO.C2H6.H2/c1-3-11-9-7-5-6-8-10(9)12-4-2;1-2;/h7-8,11H,3-6H2,1-2H3;1-2H3;1H
InChIKeyMKBULFOXJBUUNV-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen?
The IUPAC name of ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen (CID 155572399) is ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen.
What is the SMILES notation for ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen?
The canonical SMILES for ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen is CC.CCNC1=CCCC=C1OCC.[H][H].
What is the InChIKey of ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen?
The InChIKey is MKBULFOXJBUUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C2H6.H2/c1-3-11-9-7-5-6-8-10(9)12-4-2;1-2;/h7-8,11H,3-6H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen?
ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen has a molecular weight of 199.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen is sourced from PubChem (CID 155572399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).