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

C16H23N3O2 — CID 107350908

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
SMILESNc1c(CN2CCC3CCCCC3C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c17-16-14(6-3-7-15(16)19(20)21)11-18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,12-13H,1-2,4-5,8-11,17H2
InChIKeySPAQQWQPLHOAPQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.19
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline (PubChem CID 107350908) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
PubChem CID107350908
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
SMILESNc1c(CN2CCC3CCCCC3C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c17-16-14(6-3-7-15(16)19(20)21)11-18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,12-13H,1-2,4-5,8-11,17H2
InChIKeySPAQQWQPLHOAPQ-UHFFFAOYSA-N
XLogP3.19
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline (CID 107350908) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline is Nc1c(CN2CCC3CCCCC3C2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline?
The InChIKey is SPAQQWQPLHOAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-16-14(6-3-7-15(16)19(20)21)11-18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,12-13H,1-2,4-5,8-11,17H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline has a molecular weight of 289.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-ylmethyl)-6-nitroaniline is sourced from PubChem (CID 107350908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).