3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline

C15H22N2 — CID 43620189

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
SMILESNc1cccc(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C15H22N2/c16-14-6-3-7-15(10-14)17-9-8-12-4-1-2-5-13(12)11-17/h3,6-7,10,12-13H,1-2,4-5,8-9,11,16H2
InChIKeyANHFYARQWJNJJQ-UHFFFAOYSA-N
MW230.36 g/mol
LogP3.29
Rot. Bonds1

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline (PubChem CID 43620189) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
PubChem CID43620189
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
SMILESNc1cccc(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C15H22N2/c16-14-6-3-7-15(10-14)17-9-8-12-4-1-2-5-13(12)11-17/h3,6-7,10,12-13H,1-2,4-5,8-9,11,16H2
InChIKeyANHFYARQWJNJJQ-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
CID 102822721
3-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168101
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
CID 80725023
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
2-[1-(3-aminophenyl)pyrrolidin-3-yl]ethanol
CID 114796856
1-(3-aminophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168616
3-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505094
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid
CID 43620518
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methanol
CID 61255838
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
CID 43620175

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline (CID 43620189) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline is Nc1cccc(N2CCC3CCCCC3C2)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline?
The InChIKey is ANHFYARQWJNJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c16-14-6-3-7-15(10-14)17-9-8-12-4-1-2-5-13(12)11-17/h3,6-7,10,12-13H,1-2,4-5,8-9,11,16H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline has a molecular weight of 230.36 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline is sourced from PubChem (CID 43620189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).