4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid

C15H20N2O5 — CID 120509874

IUPAC4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CNC2CCC(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-22-14-7-2-10(8-13(14)17(20)21)9-16-12-5-3-11(4-6-12)15(18)19/h2,7-8,11-12,16H,3-6,9H2,1H3,(H,18,19)
InChIKeyIJMMZAUKFKFJGF-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.34
Rot. Bonds6

About 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509874) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509874
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CNC2CCC(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-22-14-7-2-10(8-13(14)17(20)21)9-16-12-5-3-11(4-6-12)15(18)19/h2,7-8,11-12,16H,3-6,9H2,1H3,(H,18,19)
InChIKeyIJMMZAUKFKFJGF-UHFFFAOYSA-N
XLogP2.34
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
N-[(4-methoxy-3-nitrophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881430
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
CID 115676048
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509612
1-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004
N-[(4-methoxy-3-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908275
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 60882380
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122368

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 120509874) is 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid is COc1ccc(CNC2CCC(C(=O)O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is IJMMZAUKFKFJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-22-14-7-2-10(8-13(14)17(20)21)9-16-12-5-3-11(4-6-12)15(18)19/h2,7-8,11-12,16H,3-6,9H2,1H3,(H,18,19).
What are the key properties of 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).