N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline

C17H26N2O2 — CID 43719899

IUPACN-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H26N2O2/c1-12-11-15(19(20)21)9-10-16(12)18-14-7-5-13(6-8-14)17(2,3)4/h9-11,13-14,18H,5-8H2,1-4H3
InChIKeyMXQRLYVBLJMGLM-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.92
Rot. Bonds3

About N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline

N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline (PubChem CID 43719899) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline
PubChem CID43719899
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H26N2O2/c1-12-11-15(19(20)21)9-10-16(12)18-14-7-5-13(6-8-14)17(2,3)4/h9-11,13-14,18H,5-8H2,1-4H3
InChIKeyMXQRLYVBLJMGLM-UHFFFAOYSA-N
XLogP4.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.92
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

N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
N-(4-tert-butylcyclohexyl)-2-fluoro-5-nitroaniline
CID 43719057
N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086964
N-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
1-cyclopropylsulfonyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 133348599
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683
N-(4-tert-butylcyclohexyl)-4-methoxy-2-methylaniline
CID 63477895
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64757267

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline?
The IUPAC name of N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline (CID 43719899) is N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NC1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline?
The InChIKey is MXQRLYVBLJMGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-11-15(19(20)21)9-10-16(12)18-14-7-5-13(6-8-14)17(2,3)4/h9-11,13-14,18H,5-8H2,1-4H3.
What are the key properties of N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline?
N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline has a molecular weight of 290.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 43719899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).