3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C14H21N3O3 — CID 80846115

IUPAC3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCOC2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-15-11-8-12(10-13(9-11)17(18)19)16-6-7-20-14-4-2-3-5-14/h8-10,14-16H,2-7H2,1H3
InChIKeyZIZZOGHUHZBZTN-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.01
Rot. Bonds7

About 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80846115) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80846115
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCOC2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-15-11-8-12(10-13(9-11)17(18)19)16-6-7-20-14-4-2-3-5-14/h8-10,14-16H,2-7H2,1H3
InChIKeyZIZZOGHUHZBZTN-UHFFFAOYSA-N
XLogP3.01
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997
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CID 80827179
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline
CID 80744392
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]acetamide
CID 106241889
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80846115) is 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(NCCOC2CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is ZIZZOGHUHZBZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-15-11-8-12(10-13(9-11)17(18)19)16-6-7-20-14-4-2-3-5-14/h8-10,14-16H,2-7H2,1H3.
What are the key properties of 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 279.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80846115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).