1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine

C12H23N — CID 59559365

IUPAC1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)C1C=CCCN(C(C)C)C1
InChIInChI=1S/C12H23N/c1-10(2)12-7-5-6-8-13(9-12)11(3)4/h5,7,10-12H,6,8-9H2,1-4H3
InChIKeyWHYYYFCFAMLVSS-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.93
Rot. Bonds2

About 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine

1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine (PubChem CID 59559365) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine
PubChem CID59559365
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)C1C=CCCN(C(C)C)C1
InChIInChI=1S/C12H23N/c1-10(2)12-7-5-6-8-13(9-12)11(3)4/h5,7,10-12H,6,8-9H2,1-4H3
InChIKeyWHYYYFCFAMLVSS-UHFFFAOYSA-N
XLogP2.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine (CID 59559365) is 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine is CC(C)C1C=CCCN(C(C)C)C1.
What is the InChIKey of 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine?
The InChIKey is WHYYYFCFAMLVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-10(2)12-7-5-6-8-13(9-12)11(3)4/h5,7,10-12H,6,8-9H2,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine?
1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine has a molecular weight of 181.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 59559365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).