3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 80841593

IUPAC3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine
SMILESCCC1CCC(Nc2cccc(N)c2[N+](=O)[O-])C1C
InChIInChI=1S/C14H21N3O2/c1-3-10-7-8-12(9(10)2)16-13-6-4-5-11(15)14(13)17(18)19/h4-6,9-10,12,16H,3,7-8,15H2,1-2H3
InChIKeyYPXXBXHSSHJGHI-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.41
Rot. Bonds4

About 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine

3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80841593) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine
PubChem CID80841593
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine
SMILESCCC1CCC(Nc2cccc(N)c2[N+](=O)[O-])C1C
InChIInChI=1S/C14H21N3O2/c1-3-10-7-8-12(9(10)2)16-13-6-4-5-11(15)14(13)17(18)19/h4-6,9-10,12,16H,3,7-8,15H2,1-2H3
InChIKeyYPXXBXHSSHJGHI-UHFFFAOYSA-N
XLogP3.41
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(3-ethyl-2-methylcyclopentyl)amino]benzenesulfonamide
CID 115992795
3-N-(3-ethyl-2-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
CID 80841387
3-amino-4-[(3-ethyl-2-methylcyclopentyl)amino]benzenesulfonamide
CID 64922106
2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid
CID 115932471
2-(difluoromethyl)-N-(3-ethyl-2-methylcyclopentyl)-4-nitroaniline
CID 64923386
3-N-(2,3-dihydro-1H-inden-2-yl)-2-nitrobenzene-1,3-diamine
CID 107855416
2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine
CID 80853654
N-(3-ethyl-2-methylcyclopentyl)-6-nitropyridin-3-amine
CID 64923576
3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258667
1-N-(3-ethyl-2-methylcyclopentyl)-2-methylbenzene-1,4-diamine
CID 64920923
N-(3-ethyl-2-methylcyclopentyl)-5-methyl-4-nitropyridin-2-amine
CID 83269056
3-amino-N-(2-ethylcyclopropyl)-2-nitrobenzamide
CID 114109641

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine (CID 80841593) is 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine is CCC1CCC(Nc2cccc(N)c2[N+](=O)[O-])C1C.
What is the InChIKey of 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is YPXXBXHSSHJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-10-7-8-12(9(10)2)16-13-6-4-5-11(15)14(13)17(18)19/h4-6,9-10,12,16H,3,7-8,15H2,1-2H3.
What are the key properties of 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine?
3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80841593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).