3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine

C9H14N2 — CID 67114288

IUPAC3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine
SMILESNN1CCC2CC=CC=C2C1
InChIInChI=1S/C9H14N2/c10-11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7,10H2
InChIKeyLWEUOWQIECZGAW-UHFFFAOYSA-N
MW150.23 g/mol
LogP1.07
Rot. Bonds

About 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine

3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine (PubChem CID 67114288) has the molecular formula C9H14N2 and a molecular weight of 150.23 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine
PubChem CID67114288
Molecular FormulaC9H14N2
Molecular Weight150.23 g/mol
Exact Mass150.12
IUPAC Name3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine
SMILESNN1CCC2CC=CC=C2C1
InChIInChI=1S/C9H14N2/c10-11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7,10H2
InChIKeyLWEUOWQIECZGAW-UHFFFAOYSA-N
XLogP1.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine?
The IUPAC name of 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine (CID 67114288) is 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine.
What is the SMILES notation for 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine?
The canonical SMILES for 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine is NN1CCC2CC=CC=C2C1.
What is the InChIKey of 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine?
The InChIKey is LWEUOWQIECZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c10-11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4,8H,3,5-7,10H2.
What are the key properties of 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine?
3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine has a molecular weight of 150.23 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-1H-isoquinolin-2-amine is sourced from PubChem (CID 67114288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).