ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol

C21H41NO — CID 142364941

IUPACethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol
SMILESCC.CC.CCCC1=CC(O)=CCC=C1.CCCNC1CCC1
InChIInChI=1S/C10H14O.C7H15N.2C2H6/c1-2-5-9-6-3-4-7-10(11)8-9;1-2-6-8-7-4-3-5-7;2*1-2/h3,6-8,11H,2,4-5H2,1H3;7-8H,2-6H2,1H3;2*1-2H3
InChIKeyWKJOSPUSKNUTMM-UHFFFAOYSA-N
MW323.57 g/mol
LogP6.71
Rot. Bonds5

About ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol

ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol (PubChem CID 142364941) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol.

Molecular Properties

Compound Nameethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol
PubChem CID142364941
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Nameethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol
SMILESCC.CC.CCCC1=CC(O)=CCC=C1.CCCNC1CCC1
InChIInChI=1S/C10H14O.C7H15N.2C2H6/c1-2-5-9-6-3-4-7-10(11)8-9;1-2-6-8-7-4-3-5-7;2*1-2/h3,6-8,11H,2,4-5H2,1H3;7-8H,2-6H2,1H3;2*1-2H3
InChIKeyWKJOSPUSKNUTMM-UHFFFAOYSA-N
XLogP6.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]cyclohepta-1,3,6-trien-1-ol
CID 89298501
5-[[2-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]cyclobutyl]amino]-2-methylcyclohepta-1,3,6-trien-1-ol
CID 89298764
(2E,4E,6Z)-1-(propan-2-ylamino)-5-prop-1-en-2-ylnona-2,4,6,8-tetraen-4-ol
CID 126583250
5-[2-(Methylamino)ethyl]cyclohepta-1,4,6-trien-1-ol
CID 142123446
cyclobutanamine;ethane;(3Z)-4-ethenylhepta-1,3-dien-2-ol;propane
CID 142386204
Cyclobutanamine;ethane;propane;6-propylcyclohepta-1,4,6-trien-1-ol
CID 142597141
(2Z,4E,6E,8R)-8-(ethylamino)-7-methylnona-2,4,6-trien-4-ol
CID 142924430
ethane;(3Z)-7-(methylamino)-5-methylideneocta-1,3-dien-2-ol
CID 143929063
(3E,5E)-7-(hexylamino)-6-methylocta-1,3,5-trien-4-ol
CID 143074594
(3Z)-7-(methylamino)-5-methylideneocta-1,3-dien-2-ol
CID 143929064

Frequently Asked Questions

What is the IUPAC name of ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol?
The IUPAC name of ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol (CID 142364941) is ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol.
What is the SMILES notation for ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol?
The canonical SMILES for ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol is CC.CC.CCCC1=CC(O)=CCC=C1.CCCNC1CCC1.
What is the InChIKey of ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol?
The InChIKey is WKJOSPUSKNUTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C7H15N.2C2H6/c1-2-5-9-6-3-4-7-10(11)8-9;1-2-6-8-7-4-3-5-7;2*1-2/h3,6-8,11H,2,4-5H2,1H3;7-8H,2-6H2,1H3;2*1-2H3.
What are the key properties of ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol?
ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol has a molecular weight of 323.57 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-propylcyclobutanamine;6-propylcyclohepta-1,4,6-trien-1-ol is sourced from PubChem (CID 142364941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).