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

C16H22ClN3O — CID 107194274

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1N1CCC2CCCCC2C1
InChIInChI=1S/C16H22ClN3O/c17-14-8-12(18)7-13(16(19)21)15(14)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,18H2,(H2,19,21)
InChIKeyPQSJGBOAFLRYAZ-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.04
Rot. Bonds2

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide (PubChem CID 107194274) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide
PubChem CID107194274
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1N1CCC2CCCCC2C1
InChIInChI=1S/C16H22ClN3O/c17-14-8-12(18)7-13(16(19)21)15(14)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,18H2,(H2,19,21)
InChIKeyPQSJGBOAFLRYAZ-UHFFFAOYSA-N
XLogP3.04
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-(3-hydroxypyrrolidin-1-yl)benzamide
CID 107195728
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
5-amino-3-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 107195794
5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide
CID 107195878
5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide
CID 107196833
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 107196910
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
5-amino-3-chloro-2-(4-ethyl-4-methylpiperidin-1-yl)benzamide
CID 107195785
5-amino-3-chloro-2-(2,2-dimethylmorpholin-4-yl)benzamide
CID 107194238
5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
CID 107195739

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide (CID 107194274) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide is NC(=O)c1cc(N)cc(Cl)c1N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide?
The InChIKey is PQSJGBOAFLRYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-14-8-12(18)7-13(16(19)21)15(14)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,18H2,(H2,19,21).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide has a molecular weight of 307.82 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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-amino-3-chlorobenzamide is sourced from PubChem (CID 107194274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).