N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C18H18N2O4 — CID 47008998

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESO=[N+]([O-])c1cc2c(cc1CNC1CCCc3ccccc31)OCO2
InChIInChI=1S/C18H18N2O4/c21-20(22)16-9-18-17(23-11-24-18)8-13(16)10-19-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-9,15,19H,3,5,7,10-11H2
InChIKeyLSPRGPYXTDEOET-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.49
Rot. Bonds4

About N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 47008998) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID47008998
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESO=[N+]([O-])c1cc2c(cc1CNC1CCCc3ccccc31)OCO2
InChIInChI=1S/C18H18N2O4/c21-20(22)16-9-18-17(23-11-24-18)8-13(16)10-19-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-9,15,19H,3,5,7,10-11H2
InChIKeyLSPRGPYXTDEOET-UHFFFAOYSA-N
XLogP3.49
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 51203429
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193989
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43202744
(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
N-[(2,4,5-trimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43220614
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43079139
N-[(2-chloro-5-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43462323
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 63746470
N-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062965
N-(2-chloro-6-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63541987

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 47008998) is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is O=[N+]([O-])c1cc2c(cc1CNC1CCCc3ccccc31)OCO2.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is LSPRGPYXTDEOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-20(22)16-9-18-17(23-11-24-18)8-13(16)10-19-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-9,15,19H,3,5,7,10-11H2.
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 326.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 47008998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).