N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine

C15H21ClN2O2 — CID 115555651

IUPACN-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CCCCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-11-9-15(18(19)20)13(16)10-14(11)17-12-7-5-3-2-4-6-8-12/h9-10,12,17H,2-8H2,1H3
InChIKeyLAQABIFZBJQBOR-UHFFFAOYSA-N
MW296.80 g/mol
LogP5.08
Rot. Bonds3

About N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine

N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine (PubChem CID 115555651) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine.

Molecular Properties

Compound NameN-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
PubChem CID115555651
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CCCCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-11-9-15(18(19)20)13(16)10-14(11)17-12-7-5-3-2-4-6-8-12/h9-10,12,17H,2-8H2,1H3
InChIKeyLAQABIFZBJQBOR-UHFFFAOYSA-N
XLogP5.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.80
LogP ≤ 55.08
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

5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
CID 104667823
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine
CID 70315784
2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 104667860
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
CID 104668013
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-(3-cyclopropylcyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 103145183

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine?
The IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine (CID 115555651) is N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine.
What is the SMILES notation for N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine?
The canonical SMILES for N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine is Cc1cc([N+](=O)[O-])c(Cl)cc1NC1CCCCCCC1.
What is the InChIKey of N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine?
The InChIKey is LAQABIFZBJQBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-9-15(18(19)20)13(16)10-14(11)17-12-7-5-3-2-4-6-8-12/h9-10,12,17H,2-8H2,1H3.
What are the key properties of N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine?
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine has a molecular weight of 296.80 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine is sourced from PubChem (CID 115555651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).