ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine

C19H36N2 — CID 170601853

IUPACethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine
SMILESCC.CC(C)N1C=CC=CCC1.CC(C)N1CC=CCC1
InChIInChI=1S/C9H15N.C8H15N.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-8(2)9-6-4-3-5-7-9;1-2/h3-5,7,9H,6,8H2,1-2H3;3-4,8H,5-7H2,1-2H3;1-2H3
InChIKeyCEIKEDAISHYABS-UHFFFAOYSA-N
MW292.51 g/mol
LogP4.85
Rot. Bonds2

About ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine

ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine (PubChem CID 170601853) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Nameethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine
PubChem CID170601853
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC Nameethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine
SMILESCC.CC(C)N1C=CC=CCC1.CC(C)N1CC=CCC1
InChIInChI=1S/C9H15N.C8H15N.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-8(2)9-6-4-3-5-7-9;1-2/h3-5,7,9H,6,8H2,1-2H3;3-4,8H,5-7H2,1-2H3;1-2H3
InChIKeyCEIKEDAISHYABS-UHFFFAOYSA-N
XLogP4.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine?
The IUPAC name of ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine (CID 170601853) is ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine?
The canonical SMILES for ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine is CC.CC(C)N1C=CC=CCC1.CC(C)N1CC=CCC1.
What is the InChIKey of ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine?
The InChIKey is CEIKEDAISHYABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.C8H15N.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-8(2)9-6-4-3-5-7-9;1-2/h3-5,7,9H,6,8H2,1-2H3;3-4,8H,5-7H2,1-2H3;1-2H3.
What are the key properties of ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine?
ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine has a molecular weight of 292.51 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 170601853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).