2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C15H21N3O3 — CID 81100488

IUPAC2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1cc([N+](=O)[O-])ccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H21N3O3/c16-13-9-12(18(20)21)4-5-14(13)17-8-7-15(19)6-2-1-3-11(15)10-17/h4-5,9,11,19H,1-3,6-8,10,16H2
InChIKeyPHHMCDSUZBLNCE-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.31
Rot. Bonds2

About 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81100488) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81100488
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1cc([N+](=O)[O-])ccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H21N3O3/c16-13-9-12(18(20)21)4-5-14(13)17-8-7-15(19)6-2-1-3-11(15)10-17/h4-5,9,11,19H,1-3,6-8,10,16H2
InChIKeyPHHMCDSUZBLNCE-UHFFFAOYSA-N
XLogP2.31
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103888983
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097901
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 137029537
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline
CID 114236661

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81100488) is 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Nc1cc([N+](=O)[O-])ccc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is PHHMCDSUZBLNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-13-9-12(18(20)21)4-5-14(13)17-8-7-15(19)6-2-1-3-11(15)10-17/h4-5,9,11,19H,1-3,6-8,10,16H2.
What are the key properties of 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 291.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81100488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).