N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline

C16H24N2O3 — CID 63669905

IUPACN-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC2CCCCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-3-10-21-16-11-13(8-9-15(16)18(19)20)17-14-7-5-4-6-12(14)2/h8-9,11-12,14,17H,3-7,10H2,1-2H3
InChIKeyLZWCGGDMQBXKNO-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.37
Rot. Bonds6

About N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline

N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline (PubChem CID 63669905) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
PubChem CID63669905
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC2CCCCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-3-10-21-16-11-13(8-9-15(16)18(19)20)17-14-7-5-4-6-12(14)2/h8-9,11-12,14,17H,3-7,10H2,1-2H3
InChIKeyLZWCGGDMQBXKNO-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

N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
CID 63672080
N-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetamide
CID 63670428
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 63887824
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline?
The IUPAC name of N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline (CID 63669905) is N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline.
What is the SMILES notation for N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline?
The canonical SMILES for N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline is CCCOc1cc(NC2CCCCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline?
The InChIKey is LZWCGGDMQBXKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-10-21-16-11-13(8-9-15(16)18(19)20)17-14-7-5-4-6-12(14)2/h8-9,11-12,14,17H,3-7,10H2,1-2H3.
What are the key properties of N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline?
N-(2-methylcyclohexyl)-4-nitro-3-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)-4-nitro-3-propoxyaniline is sourced from PubChem (CID 63669905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).