N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine

C15H22N2 — CID 139097104

IUPACN-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine
SMILESCC1(C)Cc2ccccc2C(NC(C)(C)C)=N1
InChIInChI=1S/C15H22N2/c1-14(2,3)16-13-12-9-7-6-8-11(12)10-15(4,5)17-13/h6-9H,10H2,1-5H3,(H,16,17)
InChIKeyHVTKULZSAOUDMX-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.16
Rot. Bonds

About N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine

N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine (PubChem CID 139097104) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine
PubChem CID139097104
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC NameN-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine
SMILESCC1(C)Cc2ccccc2C(NC(C)(C)C)=N1
InChIInChI=1S/C15H22N2/c1-14(2,3)16-13-12-9-7-6-8-11(12)10-15(4,5)17-13/h6-9H,10H2,1-5H3,(H,16,17)
InChIKeyHVTKULZSAOUDMX-UHFFFAOYSA-N
XLogP3.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine?
The IUPAC name of N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine (CID 139097104) is N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine.
What is the SMILES notation for N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine?
The canonical SMILES for N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine is CC1(C)Cc2ccccc2C(NC(C)(C)C)=N1.
What is the InChIKey of N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine?
The InChIKey is HVTKULZSAOUDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-14(2,3)16-13-12-9-7-6-8-11(12)10-15(4,5)17-13/h6-9H,10H2,1-5H3,(H,16,17).
What are the key properties of N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine?
N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine has a molecular weight of 230.35 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-amine is sourced from PubChem (CID 139097104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).