3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol

C13H17N3O5 — CID 107095590

IUPAC3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCC2CCC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c17-12-4-1-9(5-12)7-14-8-10-2-3-11(15(18)19)6-13(10)16(20)21/h2-3,6,9,12,14,17H,1,4-5,7-8H2
InChIKeyNMAXGNFGWKQZIR-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.75
Rot. Bonds6

About 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol

3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol (PubChem CID 107095590) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
PubChem CID107095590
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCC2CCC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c17-12-4-1-9(5-12)7-14-8-10-2-3-11(15(18)19)6-13(10)16(20)21/h2-3,6,9,12,14,17H,1,4-5,7-8H2
InChIKeyNMAXGNFGWKQZIR-UHFFFAOYSA-N
XLogP1.75
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
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

1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66221997
3-[[(2-fluoro-3-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 106129534
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
3-[[2-(4-nitrophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 106129887
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106123996
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
3-[[1-(4-nitrophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271362
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol (CID 107095590) is 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol is O=[N+]([O-])c1ccc(CNCC2CCC(O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol?
The InChIKey is NMAXGNFGWKQZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-12-4-1-9(5-12)7-14-8-10-2-3-11(15(18)19)6-13(10)16(20)21/h2-3,6,9,12,14,17H,1,4-5,7-8H2.
What are the key properties of 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol?
3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol has a molecular weight of 295.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 107095590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).