ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen

C13H27NO — CID 177320207

IUPACethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen
SMILESC=C1CC=C(CCCNC)OC1C.CC.[H][H]
InChIInChI=1S/C11H19NO.C2H6.H2/c1-9-6-7-11(13-10(9)2)5-4-8-12-3;1-2;/h7,10,12H,1,4-6,8H2,2-3H3;1-2H3;1H
InChIKeyXPGCTBGDRXFZPH-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.51
Rot. Bonds4

About ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen

ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen (PubChem CID 177320207) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen
PubChem CID177320207
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Nameethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen
SMILESC=C1CC=C(CCCNC)OC1C.CC.[H][H]
InChIInChI=1S/C11H19NO.C2H6.H2/c1-9-6-7-11(13-10(9)2)5-4-8-12-3;1-2;/h7,10,12H,1,4-6,8H2,2-3H3;1-2H3;1H
InChIKeyXPGCTBGDRXFZPH-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen?
The IUPAC name of ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen (CID 177320207) is ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen.
What is the SMILES notation for ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen?
The canonical SMILES for ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen is C=C1CC=C(CCCNC)OC1C.CC.[H][H].
What is the InChIKey of ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen?
The InChIKey is XPGCTBGDRXFZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C2H6.H2/c1-9-6-7-11(13-10(9)2)5-4-8-12-3;1-2;/h7,10,12H,1,4-6,8H2,2-3H3;1-2H3;1H.
What are the key properties of ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen?
ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen has a molecular weight of 213.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen is sourced from PubChem (CID 177320207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).