N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline

C24H34N4O6 — CID 3354533

IUPACN-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline
SMILESCC(C)(CNc1ccc(OCCCCOc2ccc(NCC(C)(C)[N+](=O)[O-])cc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C24H34N4O6/c1-23(2,27(29)30)17-25-19-7-11-21(12-8-19)33-15-5-6-16-34-22-13-9-20(10-14-22)26-18-24(3,4)28(31)32/h7-14,25-26H,5-6,15-18H2,1-4H3
InChIKeyWCELUFSPYDIBHL-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.86
Rot. Bonds15

About N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline

N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline (PubChem CID 3354533) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline.

Molecular Properties

Compound NameN-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline
PubChem CID3354533
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC NameN-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline
SMILESCC(C)(CNc1ccc(OCCCCOc2ccc(NCC(C)(C)[N+](=O)[O-])cc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C24H34N4O6/c1-23(2,27(29)30)17-25-19-7-11-21(12-8-19)33-15-5-6-16-34-22-13-9-20(10-14-22)26-18-24(3,4)28(31)32/h7-14,25-26H,5-6,15-18H2,1-4H3
InChIKeyWCELUFSPYDIBHL-UHFFFAOYSA-N
XLogP4.86
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

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2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
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CID 54806949
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline?
The IUPAC name of N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline (CID 3354533) is N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline.
What is the SMILES notation for N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline?
The canonical SMILES for N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline is CC(C)(CNc1ccc(OCCCCOc2ccc(NCC(C)(C)[N+](=O)[O-])cc2)cc1)[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline?
The InChIKey is WCELUFSPYDIBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-23(2,27(29)30)17-25-19-7-11-21(12-8-19)33-15-5-6-16-34-22-13-9-20(10-14-22)26-18-24(3,4)28(31)32/h7-14,25-26H,5-6,15-18H2,1-4H3.
What are the key properties of N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline?
N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline has a molecular weight of 474.56 g/mol, XLogP of 4.86, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-nitropropyl)-4-[4-[4-[(2-methyl-2-nitropropyl)amino]phenoxy]butoxy]aniline is sourced from PubChem (CID 3354533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).