3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine

C13H17ClN2O3 — CID 79464860

IUPAC3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine
SMILESNC1CCCC(OCc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O3/c14-10-5-4-9(13(6-10)16(17)18)8-19-12-3-1-2-11(15)7-12/h4-6,11-12H,1-3,7-8,15H2
InChIKeyLKBUQNRWXDVFJM-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.03
Rot. Bonds4

About 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine

3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine (PubChem CID 79464860) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine
PubChem CID79464860
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine
SMILESNC1CCCC(OCc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O3/c14-10-5-4-9(13(6-10)16(17)18)8-19-12-3-1-2-11(15)7-12/h4-6,11-12H,1-3,7-8,15H2
InChIKeyLKBUQNRWXDVFJM-UHFFFAOYSA-N
XLogP3.03
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
3-[(4-chloro-2-nitrophenyl)methoxy]azetidine
CID 63106816
2-[(4-chloro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 55035798
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
3-[(4-bromo-2-fluorophenyl)methoxy]cyclohexan-1-amine
CID 79466114
3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine
CID 112647913
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
3-[(5-chloro-2-nitrophenyl)methoxy]azetidine
CID 79580917
3-(5-chloro-2-nitrophenoxy)cyclobutan-1-amine
CID 66352004
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine?
The IUPAC name of 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine (CID 79464860) is 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine.
What is the SMILES notation for 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine?
The canonical SMILES for 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine is NC1CCCC(OCc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine?
The InChIKey is LKBUQNRWXDVFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-10-5-4-9(13(6-10)16(17)18)8-19-12-3-1-2-11(15)7-12/h4-6,11-12H,1-3,7-8,15H2.
What are the key properties of 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine?
3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine has a molecular weight of 284.74 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine is sourced from PubChem (CID 79464860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).