3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine

C12H15N3O5 — CID 79458047

IUPAC3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
SMILESNC1CCC(OCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O5/c13-9-2-4-11(5-9)20-7-8-1-3-10(14(16)17)6-12(8)15(18)19/h1,3,6,9,11H,2,4-5,7,13H2
InChIKeyWKXQUKZYVUQIIT-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.90
Rot. Bonds5

About 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine

3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine (PubChem CID 79458047) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine.

Molecular Properties

Compound Name3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
PubChem CID79458047
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
SMILESNC1CCC(OCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O5/c13-9-2-4-11(5-9)20-7-8-1-3-10(14(16)17)6-12(8)15(18)19/h1,3,6,9,11H,2,4-5,7,13H2
InChIKeyWKXQUKZYVUQIIT-UHFFFAOYSA-N
XLogP1.90
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 79464860
(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane
CID 98556373
7-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]oct-3-ene
CID 90482483
(1S,2R,3R,4S,6R,7S,8R,10S,11R)-4-[(2,4-dinitrophenyl)methoxy]pentacyclo[5.4.0.02,6.03,11.08,10]undecane
CID 99954998
4-nitro-2-(oxan-4-yloxymethyl)aniline
CID 55044799
4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
CID 114381847
N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 107095564
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
(1S,2S,3S,6S,7S,8S)-17-[(2,4-dinitrophenyl)methoxy]pentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13,15-pentaene
CID 98555554
4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114450930
3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine
CID 112647913
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine?
The IUPAC name of 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine (CID 79458047) is 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine.
What is the SMILES notation for 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine?
The canonical SMILES for 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine is NC1CCC(OCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine?
The InChIKey is WKXQUKZYVUQIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-9-2-4-11(5-9)20-7-8-1-3-10(14(16)17)6-12(8)15(18)19/h1,3,6,9,11H,2,4-5,7,13H2.
What are the key properties of 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine?
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine has a molecular weight of 281.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine is sourced from PubChem (CID 79458047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).