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

C13H25N — CID 123933738

IUPAC4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)CC1=CCCN(C(C)C)CC1
InChIInChI=1S/C13H25N/c1-11(2)10-13-6-5-8-14(9-7-13)12(3)4/h6,11-12H,5,7-10H2,1-4H3
InChIKeyIBXSZIBLDHEPRP-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.46
Rot. Bonds3

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

4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine (PubChem CID 123933738) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
PubChem CID123933738
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)CC1=CCCN(C(C)C)CC1
InChIInChI=1S/C13H25N/c1-11(2)10-13-6-5-8-14(9-7-13)12(3)4/h6,11-12H,5,7-10H2,1-4H3
InChIKeyIBXSZIBLDHEPRP-UHFFFAOYSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.46
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 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine (CID 123933738) is 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine is CC(C)CC1=CCCN(C(C)C)CC1.
What is the InChIKey of 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The InChIKey is IBXSZIBLDHEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-11(2)10-13-6-5-8-14(9-7-13)12(3)4/h6,11-12H,5,7-10H2,1-4H3.
What are the key properties of 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine has a molecular weight of 195.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 123933738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).