3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline

C16H24N2O2 — CID 115998744

IUPAC3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-15(2)9-13(10-16(3,4)11-15)17-12-6-5-7-14(8-12)18(19)20/h5-8,13,17H,9-11H2,1-4H3
InChIKeyQBDCZZYIRZKDRQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.61
Rot. Bonds3

About 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline

3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline (PubChem CID 115998744) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline.

Molecular Properties

Compound Name3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
PubChem CID115998744
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-15(2)9-13(10-16(3,4)11-15)17-12-6-5-7-14(8-12)18(19)20/h5-8,13,17H,9-11H2,1-4H3
InChIKeyQBDCZZYIRZKDRQ-UHFFFAOYSA-N
XLogP4.61
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43718007
3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681853
3-(3-nitroanilino)cyclopentane-1-carboxylic acid
CID 66031984
N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline
CID 43718064
N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718063
N-[3-(3-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718066
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
CID 58015538
CID 58015538

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The IUPAC name of 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline (CID 115998744) is 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline.
What is the SMILES notation for 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The canonical SMILES for 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline is CC1(C)CC(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)C1.
What is the InChIKey of 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The InChIKey is QBDCZZYIRZKDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-15(2)9-13(10-16(3,4)11-15)17-12-6-5-7-14(8-12)18(19)20/h5-8,13,17H,9-11H2,1-4H3.
What are the key properties of 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline has a molecular weight of 276.38 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline is sourced from PubChem (CID 115998744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).