7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

C19H27N3O — CID 119051295

IUPAC7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCC(C)c1nnc(CNC2CC(C)(C)CCc3ccccc32)o1
InChIInChI=1S/C19H27N3O/c1-13(2)18-22-21-17(23-18)12-20-16-11-19(3,4)10-9-14-7-5-6-8-15(14)16/h5-8,13,16,20H,9-12H2,1-4H3
InChIKeyVXWIDJKZOYBBJF-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.39
Rot. Bonds4

About 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (PubChem CID 119051295) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
PubChem CID119051295
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCC(C)c1nnc(CNC2CC(C)(C)CCc3ccccc32)o1
InChIInChI=1S/C19H27N3O/c1-13(2)18-22-21-17(23-18)12-20-16-11-19(3,4)10-9-14-7-5-6-8-15(14)16/h5-8,13,16,20H,9-12H2,1-4H3
InChIKeyVXWIDJKZOYBBJF-UHFFFAOYSA-N
XLogP4.39
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The IUPAC name of 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (CID 119051295) is 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.
What is the SMILES notation for 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The canonical SMILES for 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is CC(C)c1nnc(CNC2CC(C)(C)CCc3ccccc32)o1.
What is the InChIKey of 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The InChIKey is VXWIDJKZOYBBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13(2)18-22-21-17(23-18)12-20-16-11-19(3,4)10-9-14-7-5-6-8-15(14)16/h5-8,13,16,20H,9-12H2,1-4H3.
What are the key properties of 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine has a molecular weight of 313.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is sourced from PubChem (CID 119051295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).