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

C17H25N3O2 — CID 10804408

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(N)c1CN1CCCC2CCCCC21
InChIInChI=1S/C17H25N3O2/c1-12-8-9-16(20(21)22)17(18)14(12)11-19-10-4-6-13-5-2-3-7-15(13)19/h8-9,13,15H,2-7,10-11,18H2,1H3
InChIKeyARAVWNJSXCYVIC-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.64
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline (PubChem CID 10804408) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline
PubChem CID10804408
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(N)c1CN1CCCC2CCCCC21
InChIInChI=1S/C17H25N3O2/c1-12-8-9-16(20(21)22)17(18)14(12)11-19-10-4-6-13-5-2-3-7-15(13)19/h8-9,13,15H,2-7,10-11,18H2,1H3
InChIKeyARAVWNJSXCYVIC-UHFFFAOYSA-N
XLogP3.64
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.64
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

3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 10563767
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931486
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 11931218
3-chloro-2-[(2-cyclopentylpyrrolidin-1-yl)methyl]aniline
CID 63745763
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-chloroaniline
CID 63746772
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline
CID 102725465
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-nitropyridin-2-amine
CID 80775290
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline (CID 10804408) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline is Cc1ccc([N+](=O)[O-])c(N)c1CN1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline?
The InChIKey is ARAVWNJSXCYVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-8-9-16(20(21)22)17(18)14(12)11-19-10-4-6-13-5-2-3-7-15(13)19/h8-9,13,15H,2-7,10-11,18H2,1H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline has a molecular weight of 303.41 g/mol, XLogP of 3.64, 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-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline is sourced from PubChem (CID 10804408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).