1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine

C13H20N2 — CID 153340954

IUPAC1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine
SMILESCC(C)C1(C)C=CC2=C(CCN2C)N=C1
InChIInChI=1S/C13H20N2/c1-10(2)13(3)7-5-12-11(14-9-13)6-8-15(12)4/h5,7,9-10H,6,8H2,1-4H3
InChIKeyNISZXCAVOAECHV-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.84
Rot. Bonds1

About 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine

1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine (PubChem CID 153340954) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine.

Molecular Properties

Compound Name1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine
PubChem CID153340954
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine
SMILESCC(C)C1(C)C=CC2=C(CCN2C)N=C1
InChIInChI=1S/C13H20N2/c1-10(2)13(3)7-5-12-11(14-9-13)6-8-15(12)4/h5,7,9-10H,6,8H2,1-4H3
InChIKeyNISZXCAVOAECHV-UHFFFAOYSA-N
XLogP2.84
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine?
The IUPAC name of 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine (CID 153340954) is 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine.
What is the SMILES notation for 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine?
The canonical SMILES for 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine is CC(C)C1(C)C=CC2=C(CCN2C)N=C1.
What is the InChIKey of 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine?
The InChIKey is NISZXCAVOAECHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-10(2)13(3)7-5-12-11(14-9-13)6-8-15(12)4/h5,7,9-10H,6,8H2,1-4H3.
What are the key properties of 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine?
1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine has a molecular weight of 204.32 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-6-propan-2-yl-2,3-dihydropyrrolo[3,2-b]azepine is sourced from PubChem (CID 153340954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).