3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine

C14H19N3 — CID 761509

IUPAC3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine
SMILESCC(C)=NNC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H19N3/c1-10(2)16-17-13-12-8-6-5-7-11(12)9-14(3,4)15-13/h5-8H,9H2,1-4H3,(H,15,17)
InChIKeyUOTOTPWWIZZLIP-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.75
Rot. Bonds1

About 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine

3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine (PubChem CID 761509) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine
PubChem CID761509
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine
SMILESCC(C)=NNC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H19N3/c1-10(2)16-17-13-12-8-6-5-7-11(12)9-14(3,4)15-13/h5-8H,9H2,1-4H3,(H,15,17)
InChIKeyUOTOTPWWIZZLIP-UHFFFAOYSA-N
XLogP2.75
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine?
The IUPAC name of 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine (CID 761509) is 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine?
The canonical SMILES for 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine is CC(C)=NNC1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine?
The InChIKey is UOTOTPWWIZZLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-10(2)16-17-13-12-8-6-5-7-11(12)9-14(3,4)15-13/h5-8H,9H2,1-4H3,(H,15,17).
What are the key properties of 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine?
3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine has a molecular weight of 229.33 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(propan-2-ylideneamino)-4H-isoquinolin-1-amine is sourced from PubChem (CID 761509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).