N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine

C18H19N3O4 — CID 14835241

IUPACN-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)C1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C18H19N3O4/c1-19(9-8-13-2-5-16(6-3-13)20(22)23)18-10-14-4-7-17(21(24)25)11-15(14)12-18/h2-7,11,18H,8-10,12H2,1H3
InChIKeyKCDLDXRWIDCNMJ-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.14
Rot. Bonds6

About N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine

N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine (PubChem CID 14835241) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
PubChem CID14835241
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)C1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C18H19N3O4/c1-19(9-8-13-2-5-16(6-3-13)20(22)23)18-10-14-4-7-17(21(24)25)11-15(14)12-18/h2-7,11,18H,8-10,12H2,1H3
InChIKeyKCDLDXRWIDCNMJ-UHFFFAOYSA-N
XLogP3.14
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
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-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
N-methyl-2-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79716950
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
4-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)aniline
CID 133454506
2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate
CID 25139339
N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 19813428
3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
CID 47055051
N-[2-(4-nitrophenyl)ethyl]-N-propylpiperidin-4-amine
CID 60806659
N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
CID 23211051
5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 101234801

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine (CID 14835241) is N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine is CN(CCc1ccc([N+](=O)[O-])cc1)C1Cc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine?
The InChIKey is KCDLDXRWIDCNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19(9-8-13-2-5-16(6-3-13)20(22)23)18-10-14-4-7-17(21(24)25)11-15(14)12-18/h2-7,11,18H,8-10,12H2,1H3.
What are the key properties of N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine?
N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine has a molecular weight of 341.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 14835241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).