2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol

C13H17N3O5 — CID 66222847

IUPAC2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(CNC2CCCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c17-13-4-2-1-3-11(13)14-8-9-5-6-10(15(18)19)7-12(9)16(20)21/h5-7,11,13-14,17H,1-4,8H2
InChIKeySCPVUAISWQSFBD-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.90
Rot. Bonds5

About 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol

2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol (PubChem CID 66222847) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
PubChem CID66222847
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(CNC2CCCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c17-13-4-2-1-3-11(13)14-8-9-5-6-10(15(18)19)7-12(9)16(20)21/h5-7,11,13-14,17H,1-4,8H2
InChIKeySCPVUAISWQSFBD-UHFFFAOYSA-N
XLogP1.90
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.90
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

N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62360508
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715886
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 62102230
3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 107095590
2-[2-(4-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 61220239
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 107095564
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603
1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66221997

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol?
The IUPAC name of 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol (CID 66222847) is 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol?
The canonical SMILES for 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol is O=[N+]([O-])c1ccc(CNC2CCCCC2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol?
The InChIKey is SCPVUAISWQSFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-13-4-2-1-3-11(13)14-8-9-5-6-10(15(18)19)7-12(9)16(20)21/h5-7,11,13-14,17H,1-4,8H2.
What are the key properties of 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol?
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol has a molecular weight of 295.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol is sourced from PubChem (CID 66222847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).