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

C15H21ClN2 — CID 43620175

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1N1CCC2CCCCC2C1
InChIInChI=1S/C15H21ClN2/c16-13-5-6-15(14(17)9-13)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2
InChIKeyZLMLKJVGADVIKB-UHFFFAOYSA-N
MW264.80 g/mol
LogP3.94
Rot. Bonds1

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline (PubChem CID 43620175) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
PubChem CID43620175
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1N1CCC2CCCCC2C1
InChIInChI=1S/C15H21ClN2/c16-13-5-6-15(14(17)9-13)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2
InChIKeyZLMLKJVGADVIKB-UHFFFAOYSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline
CID 115558894
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
CID 82746682
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide
CID 43620180
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
5-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 16772686
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine
CID 112725444
5-chloro-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]aniline
CID 28605520
5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40788179
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine
CID 63782238
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
CID 43620189
5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543007

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline (CID 43620175) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline is Nc1cc(Cl)ccc1N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline?
The InChIKey is ZLMLKJVGADVIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c16-13-5-6-15(14(17)9-13)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline has a molecular weight of 264.80 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline is sourced from PubChem (CID 43620175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).