N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline

C16H24N2O3 — CID 80732172

IUPACN-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NC2CCCC2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-11(2)21-14-9-12(8-13(10-14)18(19)20)17-15-6-5-7-16(15,3)4/h8-11,15,17H,5-7H2,1-4H3
InChIKeyDABIVVYKVLBKDG-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.37
Rot. Bonds5

About N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline

N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline (PubChem CID 80732172) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline
PubChem CID80732172
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NC2CCCC2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O3/c1-11(2)21-14-9-12(8-13(10-14)18(19)20)17-15-6-5-7-16(15,3)4/h8-11,15,17H,5-7H2,1-4H3
InChIKeyDABIVVYKVLBKDG-UHFFFAOYSA-N
XLogP4.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
CID 80744581
N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80733100
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one
CID 80732707
4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
CID 80743530
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
2,5-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrrol-1-amine
CID 80732162
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline?
The IUPAC name of N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline (CID 80732172) is N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline.
What is the SMILES notation for N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline?
The canonical SMILES for N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline is CC(C)Oc1cc(NC2CCCC2(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline?
The InChIKey is DABIVVYKVLBKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)21-14-9-12(8-13(10-14)18(19)20)17-15-6-5-7-16(15,3)4/h8-11,15,17H,5-7H2,1-4H3.
What are the key properties of N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline?
N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline has a molecular weight of 292.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline is sourced from PubChem (CID 80732172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).