N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid

C15H20N2O6 — CID 17367766

IUPACN-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(CNC2CCCCC2)c1
InChIInChI=1S/C13H18N2O2.C2H2O4/c16-15(17)13-8-4-5-11(9-13)10-14-12-6-2-1-3-7-12;3-1(4)2(5)6/h4-5,8-9,12,14H,1-3,6-7,10H2;(H,3,4)(H,5,6)
InChIKeyPSOKKHOZVMULOI-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.17
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid

N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid (PubChem CID 17367766) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
PubChem CID17367766
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC NameN-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(CNC2CCCCC2)c1
InChIInChI=1S/C13H18N2O2.C2H2O4/c16-15(17)13-8-4-5-11(9-13)10-14-12-6-2-1-3-7-12;3-1(4)2(5)6/h4-5,8-9,12,14H,1-3,6-7,10H2;(H,3,4)(H,5,6)
InChIKeyPSOKKHOZVMULOI-UHFFFAOYSA-N
XLogP2.17
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-[(3-methylphenyl)methyl]cyclopentanamine;oxalic acid
CID 163327213
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752134

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid?
The IUPAC name of N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid (CID 17367766) is N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid?
The canonical SMILES for N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cccc(CNC2CCCCC2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid?
The InChIKey is PSOKKHOZVMULOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.C2H2O4/c16-15(17)13-8-4-5-11(9-13)10-14-12-6-2-1-3-7-12;3-1(4)2(5)6/h4-5,8-9,12,14H,1-3,6-7,10H2;(H,3,4)(H,5,6).
What are the key properties of N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid?
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid has a molecular weight of 324.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid is sourced from PubChem (CID 17367766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).