ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine

C17H35NO — CID 142385821

IUPACethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
SMILESCC.CC.CCCC1=CC(O[C@@H](C)CN)=CCC=C1.[H][H]
InChIInChI=1S/C13H21NO.2C2H6.H2/c1-3-6-12-7-4-5-8-13(9-12)15-11(2)10-14;2*1-2;/h4,7-9,11H,3,5-6,10,14H2,1-2H3;2*1-2H3;1H/t11-;;;/m0.../s1
InChIKeyCEJOVCXKBLHYIG-XVSRHIFFSA-N
MW269.47 g/mol
LogP5.22
Rot. Bonds5

About ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine

ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine (PubChem CID 142385821) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine.

Molecular Properties

Compound Nameethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
PubChem CID142385821
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC Nameethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
SMILESCC.CC.CCCC1=CC(O[C@@H](C)CN)=CCC=C1.[H][H]
InChIInChI=1S/C13H21NO.2C2H6.H2/c1-3-6-12-7-4-5-8-13(9-12)15-11(2)10-14;2*1-2;/h4,7-9,11H,3,5-6,10,14H2,1-2H3;2*1-2H3;1H/t11-;;;/m0.../s1
InChIKeyCEJOVCXKBLHYIG-XVSRHIFFSA-N
XLogP5.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine?
The IUPAC name of ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine (CID 142385821) is ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine.
What is the SMILES notation for ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine?
The canonical SMILES for ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine is CC.CC.CCCC1=CC(O[C@@H](C)CN)=CCC=C1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine?
The InChIKey is CEJOVCXKBLHYIG-XVSRHIFFSA-N. The full InChI is InChI=1S/C13H21NO.2C2H6.H2/c1-3-6-12-7-4-5-8-13(9-12)15-11(2)10-14;2*1-2;/h4,7-9,11H,3,5-6,10,14H2,1-2H3;2*1-2H3;1H/t11-;;;/m0.../s1.
What are the key properties of ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine?
ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine has a molecular weight of 269.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine is sourced from PubChem (CID 142385821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).