1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine

C12H23N — CID 21025349

IUPAC1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)C1=CCCN(C(C)C)CC1
InChIInChI=1S/C12H23N/c1-10(2)12-6-5-8-13(9-7-12)11(3)4/h6,10-11H,5,7-9H2,1-4H3
InChIKeyVXLMXFKLKDMKAA-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.07
Rot. Bonds2

About 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine

1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine (PubChem CID 21025349) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine
PubChem CID21025349
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)C1=CCCN(C(C)C)CC1
InChIInChI=1S/C12H23N/c1-10(2)12-6-5-8-13(9-7-12)11(3)4/h6,10-11H,5,7-9H2,1-4H3
InChIKeyVXLMXFKLKDMKAA-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine (CID 21025349) is 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine is CC(C)C1=CCCN(C(C)C)CC1.
What is the InChIKey of 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine?
The InChIKey is VXLMXFKLKDMKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-10(2)12-6-5-8-13(9-7-12)11(3)4/h6,10-11H,5,7-9H2,1-4H3.
What are the key properties of 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine?
1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine has a molecular weight of 181.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 21025349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).