6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine

C12H18N2 — CID 166848138

IUPAC6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine
SMILESCC(C)C1(C)C=CC2=C(N=C1)NCC2
InChIInChI=1S/C12H18N2/c1-9(2)12(3)6-4-10-5-7-13-11(10)14-8-12/h4,6,8-9,13H,5,7H2,1-3H3
InChIKeyBBWQRUYVFABHER-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.49
Rot. Bonds1

About 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine

6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine (PubChem CID 166848138) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine
PubChem CID166848138
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine
SMILESCC(C)C1(C)C=CC2=C(N=C1)NCC2
InChIInChI=1S/C12H18N2/c1-9(2)12(3)6-4-10-5-7-13-11(10)14-8-12/h4,6,8-9,13H,5,7H2,1-3H3
InChIKeyBBWQRUYVFABHER-UHFFFAOYSA-N
XLogP2.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine?
The IUPAC name of 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine (CID 166848138) is 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine.
What is the SMILES notation for 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine?
The canonical SMILES for 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine is CC(C)C1(C)C=CC2=C(N=C1)NCC2.
What is the InChIKey of 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine?
The InChIKey is BBWQRUYVFABHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-9(2)12(3)6-4-10-5-7-13-11(10)14-8-12/h4,6,8-9,13H,5,7H2,1-3H3.
What are the key properties of 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine?
6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine has a molecular weight of 190.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-propan-2-yl-2,3-dihydro-1H-pyrrolo[2,3-b]azepine is sourced from PubChem (CID 166848138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).