N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine

C21H18N2O2 — CID 147457833

IUPACN-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine
SMILESO=[N+]([O-])c1ccc(NCCC2=CCc3ccccc32)c2ccccc12
InChIInChI=1S/C21H18N2O2/c24-23(25)21-12-11-20(18-7-3-4-8-19(18)21)22-14-13-16-10-9-15-5-1-2-6-17(15)16/h1-8,10-12,22H,9,13-14H2
InChIKeyBMYMKVYNYWPNQB-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.19
Rot. Bonds5

About N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine

N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine (PubChem CID 147457833) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine.

Molecular Properties

Compound NameN-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine
PubChem CID147457833
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC NameN-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine
SMILESO=[N+]([O-])c1ccc(NCCC2=CCc3ccccc32)c2ccccc12
InChIInChI=1S/C21H18N2O2/c24-23(25)21-12-11-20(18-7-3-4-8-19(18)21)22-14-13-16-10-9-15-5-1-2-6-17(15)16/h1-8,10-12,22H,9,13-14H2
InChIKeyBMYMKVYNYWPNQB-UHFFFAOYSA-N
XLogP5.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylpentyl)-4-nitronaphthalen-1-amine
CID 70524576
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
CID 157362572
4,5-dinitro-N-propylnaphthalen-1-amine
CID 25215565
N-[2-(furan-2-yl)ethyl]-8-nitroquinolin-5-amine
CID 60661662
3-bromo-N-(4-nitronaphthalen-1-yl)propanamide
CID 23109836
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline
CID 165353821
N-(2-naphthalen-1-ylethyl)-3-nitropyridin-4-amine
CID 125493578
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine
CID 51210488

Frequently Asked Questions

What is the IUPAC name of N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine?
The IUPAC name of N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine (CID 147457833) is N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine.
What is the SMILES notation for N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine?
The canonical SMILES for N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine is O=[N+]([O-])c1ccc(NCCC2=CCc3ccccc32)c2ccccc12.
What is the InChIKey of N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine?
The InChIKey is BMYMKVYNYWPNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c24-23(25)21-12-11-20(18-7-3-4-8-19(18)21)22-14-13-16-10-9-15-5-1-2-6-17(15)16/h1-8,10-12,22H,9,13-14H2.
What are the key properties of N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine?
N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine has a molecular weight of 330.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine is sourced from PubChem (CID 147457833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).