5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline

C14H19ClN2O2 — CID 103562331

IUPAC5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CC(C(C)C)C1
InChIInChI=1S/C14H19ClN2O2/c1-8(2)10-5-11(6-10)16-13-7-12(15)14(17(18)19)4-9(13)3/h4,7-8,10-11,16H,5-6H2,1-3H3
InChIKeyGUMIRNKIFWYHRG-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.40
Rot. Bonds4

About 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline

5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline (PubChem CID 103562331) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
PubChem CID103562331
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CC(C(C)C)C1
InChIInChI=1S/C14H19ClN2O2/c1-8(2)10-5-11(6-10)16-13-7-12(15)14(17(18)19)4-9(13)3/h4,7-8,10-11,16H,5-6H2,1-3H3
InChIKeyGUMIRNKIFWYHRG-UHFFFAOYSA-N
XLogP4.40
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.40
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-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
2-chloro-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561196
2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561398
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
CID 104668013
trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
CID 67635057
2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 104667860
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline?
The IUPAC name of 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline (CID 103562331) is 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline?
The canonical SMILES for 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NC1CC(C(C)C)C1.
What is the InChIKey of 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline?
The InChIKey is GUMIRNKIFWYHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-8(2)10-5-11(6-10)16-13-7-12(15)14(17(18)19)4-9(13)3/h4,7-8,10-11,16H,5-6H2,1-3H3.
What are the key properties of 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline?
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline has a molecular weight of 282.77 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline is sourced from PubChem (CID 103562331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).