2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline

C17H26N2O2 — CID 43719610

IUPAC2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline
SMILESCc1c(NC2CC(C)CCC2C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O2/c1-11(2)14-9-8-12(3)10-16(14)18-15-6-5-7-17(13(15)4)19(20)21/h5-7,11-12,14,16,18H,8-10H2,1-4H3
InChIKeyQDVNOWNDDCZBQI-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.78
Rot. Bonds4

About 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline

2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline (PubChem CID 43719610) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline
PubChem CID43719610
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline
SMILESCc1c(NC2CC(C)CCC2C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O2/c1-11(2)14-9-8-12(3)10-16(14)18-15-6-5-7-17(13(15)4)19(20)21/h5-7,11-12,14,16,18H,8-10H2,1-4H3
InChIKeyQDVNOWNDDCZBQI-UHFFFAOYSA-N
XLogP4.78
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.78
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

2-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 43719065
[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate
CID 175057673
2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 43102820
N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(2-nitrophenoxy)acetamide
CID 59992189
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 63077089
1,3-dimethyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114504833
N-(2-ethylcyclohexyl)-2-methyl-3-nitroaniline
CID 63541805
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65043985
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 43710039

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline?
The IUPAC name of 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline (CID 43719610) is 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline?
The canonical SMILES for 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline is Cc1c(NC2CC(C)CCC2C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline?
The InChIKey is QDVNOWNDDCZBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-11(2)14-9-8-12(3)10-16(14)18-15-6-5-7-17(13(15)4)19(20)21/h5-7,11-12,14,16,18H,8-10H2,1-4H3.
What are the key properties of 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline?
2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline has a molecular weight of 290.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline is sourced from PubChem (CID 43719610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).