N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline

C16H24N2O3 — CID 80732060

IUPACN-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NC2CCCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-3-8-21-15-10-13(9-14(11-15)18(19)20)17-16-7-5-4-6-12(16)2/h9-12,16-17H,3-8H2,1-2H3
InChIKeyALUBOZUQCSFHND-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.37
Rot. Bonds6

About N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline

N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline (PubChem CID 80732060) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
PubChem CID80732060
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NC2CCCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-3-8-21-15-10-13(9-14(11-15)18(19)20)17-16-7-5-4-6-12(16)2/h9-12,16-17H,3-8H2,1-2H3
InChIKeyALUBOZUQCSFHND-UHFFFAOYSA-N
XLogP4.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
CID 114695450
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
3-N-(2-methylcyclopentyl)-5-propoxybenzene-1,3-diamine
CID 80735235
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578
trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
CID 102738670
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline?
The IUPAC name of N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline (CID 80732060) is N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline?
The canonical SMILES for N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline is CCCOc1cc(NC2CCCCC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline?
The InChIKey is ALUBOZUQCSFHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-8-21-15-10-13(9-14(11-15)18(19)20)17-16-7-5-4-6-12(16)2/h9-12,16-17H,3-8H2,1-2H3.
What are the key properties of N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline?
N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline has a molecular weight of 292.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80732060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).