ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene

C20H37NO2 — CID 142450342

IUPACethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene
SMILESC=CCC1C=CCC=CC1=C.CC.COCC(O)CNC(C)C
InChIInChI=1S/C11H14.C7H17NO2.C2H6/c1-3-7-11-9-6-4-5-8-10(11)2;1-6(2)8-4-7(9)5-10-3;1-2/h3,5-6,8-9,11H,1-2,4,7H2;6-9H,4-5H2,1-3H3;1-2H3
InChIKeyARSOCPTXXOWPNV-UHFFFAOYSA-N
MW323.52 g/mol
LogP4.27
Rot. Bonds7

About ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene

ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene (PubChem CID 142450342) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene.

Molecular Properties

Compound Nameethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene
PubChem CID142450342
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Nameethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene
SMILESC=CCC1C=CCC=CC1=C.CC.COCC(O)CNC(C)C
InChIInChI=1S/C11H14.C7H17NO2.C2H6/c1-3-7-11-9-6-4-5-8-10(11)2;1-6(2)8-4-7(9)5-10-3;1-2/h3,5-6,8-9,11H,1-2,4,7H2;6-9H,4-5H2,1-3H3;1-2H3
InChIKeyARSOCPTXXOWPNV-UHFFFAOYSA-N
XLogP4.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Propanol, 1-((3,7-dimethyl-6-octenyl)oxy)-3-((1-methylethyl)amino)-
CID 3067039
1-Methoxy-3-(5-methylocta-2,7-dien-4-ylamino)butan-2-ol
CID 123315645
ethane;1-methoxy-3-[[(5Z)-4-methylideneocta-5,7-dienyl]amino]propan-2-ol
CID 142188309
1-methoxy-3-[[(5Z)-4-methylideneocta-5,7-dienyl]amino]propan-2-ol
CID 142188310
1-[(5Z,8Z,11Z,14Z,17Z,19Z)-docosa-5,8,11,14,17,19-hexaenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 156343699
1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol
CID 176534657
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 61469552
1-Methoxy-3-(6-methylhept-5-en-2-ylamino)propan-2-ol
CID 112323960
1-Methoxy-3-(3-methylhex-5-en-2-ylamino)propan-2-ol
CID 112323965
1-(Cyclopent-3-en-1-ylamino)-3-(2-methylpropoxy)propan-2-ol
CID 116112247
Propranolol Impurity 20
CID 177834055

Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene?
The IUPAC name of ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene (CID 142450342) is ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene.
What is the SMILES notation for ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene?
The canonical SMILES for ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene is C=CCC1C=CCC=CC1=C.CC.COCC(O)CNC(C)C.
What is the InChIKey of ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene?
The InChIKey is ARSOCPTXXOWPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C7H17NO2.C2H6/c1-3-7-11-9-6-4-5-8-10(11)2;1-6(2)8-4-7(9)5-10-3;1-2/h3,5-6,8-9,11H,1-2,4,7H2;6-9H,4-5H2,1-3H3;1-2H3.
What are the key properties of ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene?
ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene has a molecular weight of 323.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-3-(propan-2-ylamino)propan-2-ol;6-methylidene-7-prop-2-enylcyclohepta-1,4-diene is sourced from PubChem (CID 142450342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).