(9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine

C14H23N — CID 58193774

IUPAC(9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine
SMILESC=C(C)C[C@@]12CCCN1CCC=C(C)C2
InChIInChI=1S/C14H23N/c1-12(2)10-14-7-5-9-15(14)8-4-6-13(3)11-14/h6H,1,4-5,7-11H2,2-3H3/t14-/m1/s1
InChIKeyPXXCCTZFAKEFBT-CQSZACIVSA-N
MW205.34 g/mol
LogP3.53
Rot. Bonds2

About (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine

(9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine (PubChem CID 58193774) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine.

Molecular Properties

Compound Name(9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine
PubChem CID58193774
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name(9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine
SMILESC=C(C)C[C@@]12CCCN1CCC=C(C)C2
InChIInChI=1S/C14H23N/c1-12(2)10-14-7-5-9-15(14)8-4-6-13(3)11-14/h6H,1,4-5,7-11H2,2-3H3/t14-/m1/s1
InChIKeyPXXCCTZFAKEFBT-CQSZACIVSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.53
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 (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine?
The IUPAC name of (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine (CID 58193774) is (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine.
What is the SMILES notation for (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine?
The canonical SMILES for (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine is C=C(C)C[C@@]12CCCN1CCC=C(C)C2.
What is the InChIKey of (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine?
The InChIKey is PXXCCTZFAKEFBT-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23N/c1-12(2)10-14-7-5-9-15(14)8-4-6-13(3)11-14/h6H,1,4-5,7-11H2,2-3H3/t14-/m1/s1.
What are the key properties of (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine?
(9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine has a molecular weight of 205.34 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-methyl-9a-(2-methylprop-2-enyl)-1,2,3,5,6,9-hexahydropyrrolo[1,2-a]azepine is sourced from PubChem (CID 58193774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).