N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

C15H20N2O3 — CID 133364588

IUPACN-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESCc1cccc([N+](=O)[O-])c1NC1CCCC2OCCC12
InChIInChI=1S/C15H20N2O3/c1-10-4-2-6-13(17(18)19)15(10)16-12-5-3-7-14-11(12)8-9-20-14/h2,4,6,11-12,14,16H,3,5,7-9H2,1H3
InChIKeyFLIDLWBGONAZQK-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.27
Rot. Bonds3

About N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (PubChem CID 133364588) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
PubChem CID133364588
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC NameN-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESCc1cccc([N+](=O)[O-])c1NC1CCCC2OCCC12
InChIInChI=1S/C15H20N2O3/c1-10-4-2-6-13(17(18)19)15(10)16-12-5-3-7-14-11(12)8-9-20-14/h2,4,6,11-12,14,16H,3,5,7-9H2,1H3
InChIKeyFLIDLWBGONAZQK-UHFFFAOYSA-N
XLogP3.27
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
CID 102738826
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
CID 133364718
N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 133364676
3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
CID 115551068
N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
CID 115551488
[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133364657
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-methyl-6-nitroaniline
CID 107350983
N-(2-methyl-6-nitrophenyl)-1-phenylpyrrolidin-3-amine
CID 133292303
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-(2-methyl-6-nitrophenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 75419291
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The IUPAC name of N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (CID 133364588) is N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The canonical SMILES for N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is Cc1cccc([N+](=O)[O-])c1NC1CCCC2OCCC12.
What is the InChIKey of N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The InChIKey is FLIDLWBGONAZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-4-2-6-13(17(18)19)15(10)16-12-5-3-7-14-11(12)8-9-20-14/h2,4,6,11-12,14,16H,3,5,7-9H2,1H3.
What are the key properties of N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine has a molecular weight of 276.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is sourced from PubChem (CID 133364588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).