N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline

C20H31N3O3 — CID 135171635

IUPACN-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
SMILESCC(C)CN(c1ccc(C(C)(C)CN=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H31N3O3/c1-15(2)13-22(17-8-6-5-7-9-17)18-11-10-16(12-19(18)23(25)26)20(3,4)14-21-24/h10-12,15,17H,5-9,13-14H2,1-4H3
InChIKeyCFUAATATTXPTDI-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.43
Rot. Bonds8

About N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline

N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline (PubChem CID 135171635) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline.

Molecular Properties

Compound NameN-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
PubChem CID135171635
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
SMILESCC(C)CN(c1ccc(C(C)(C)CN=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H31N3O3/c1-15(2)13-22(17-8-6-5-7-9-17)18-11-10-16(12-19(18)23(25)26)20(3,4)14-21-24/h10-12,15,17H,5-9,13-14H2,1-4H3
InChIKeyCFUAATATTXPTDI-UHFFFAOYSA-N
XLogP5.43
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.43
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-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
CID 145280080
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine
CID 153475940
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline?
The IUPAC name of N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline (CID 135171635) is N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline.
What is the SMILES notation for N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline?
The canonical SMILES for N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline is CC(C)CN(c1ccc(C(C)(C)CN=O)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline?
The InChIKey is CFUAATATTXPTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15(2)13-22(17-8-6-5-7-9-17)18-11-10-16(12-19(18)23(25)26)20(3,4)14-21-24/h10-12,15,17H,5-9,13-14H2,1-4H3.
What are the key properties of N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline?
N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline has a molecular weight of 361.49 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline is sourced from PubChem (CID 135171635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).