1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile

C12H15N3 — CID 58502524

IUPAC1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
SMILESCC1(C)CCc2c(C#N)cnc(N)c2C1
InChIInChI=1S/C12H15N3/c1-12(2)4-3-9-8(6-13)7-15-11(14)10(9)5-12/h7H,3-5H2,1-2H3,(H2,14,15)
InChIKeyMXRAWFJVYLTIHP-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.05
Rot. Bonds

About 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile

1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile (PubChem CID 58502524) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
PubChem CID58502524
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
SMILESCC1(C)CCc2c(C#N)cnc(N)c2C1
InChIInChI=1S/C12H15N3/c1-12(2)4-3-9-8(6-13)7-15-11(14)10(9)5-12/h7H,3-5H2,1-2H3,(H2,14,15)
InChIKeyMXRAWFJVYLTIHP-UHFFFAOYSA-N
XLogP2.05
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile (CID 58502524) is 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile is CC1(C)CCc2c(C#N)cnc(N)c2C1.
What is the InChIKey of 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile?
The InChIKey is MXRAWFJVYLTIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-12(2)4-3-9-8(6-13)7-15-11(14)10(9)5-12/h7H,3-5H2,1-2H3,(H2,14,15).
What are the key properties of 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile?
1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 58502524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).