1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine

C13H17IN2O3 — CID 66094336

IUPAC1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine
SMILESNC1(COc2ccc([N+](=O)[O-])cc2I)CCCCC1
InChIInChI=1S/C13H17IN2O3/c14-11-8-10(16(17)18)4-5-12(11)19-9-13(15)6-2-1-3-7-13/h4-5,8H,1-3,6-7,9,15H2
InChIKeyVVEDEEJQQYBOHC-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.24
Rot. Bonds4

About 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine

1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine (PubChem CID 66094336) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine
PubChem CID66094336
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine
SMILESNC1(COc2ccc([N+](=O)[O-])cc2I)CCCCC1
InChIInChI=1S/C13H17IN2O3/c14-11-8-10(16(17)18)4-5-12(11)19-9-13(15)6-2-1-3-7-13/h4-5,8H,1-3,6-7,9,15H2
InChIKeyVVEDEEJQQYBOHC-UHFFFAOYSA-N
XLogP3.24
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methyl-4-nitrophenoxy)methyl]cycloheptan-1-amine
CID 64548981
1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine
CID 66082541
1-[(4-fluoro-2-nitrophenoxy)methyl]cyclopentan-1-amine
CID 64573109
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
1-[(4-methoxy-2-nitrophenoxy)methyl]cyclohexan-1-amine
CID 64572751
1-[(2-fluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213546
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
1-[(3-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 64571808
4-[(1-aminocyclopentyl)methoxy]-N-methyl-3-nitrobenzamide
CID 82993102
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
2-[(1-aminocyclohexyl)methoxy]-5-chlorobenzonitrile
CID 64571475

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine?
The IUPAC name of 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine (CID 66094336) is 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine.
What is the SMILES notation for 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine?
The canonical SMILES for 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine is NC1(COc2ccc([N+](=O)[O-])cc2I)CCCCC1.
What is the InChIKey of 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine?
The InChIKey is VVEDEEJQQYBOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c14-11-8-10(16(17)18)4-5-12(11)19-9-13(15)6-2-1-3-7-13/h4-5,8H,1-3,6-7,9,15H2.
What are the key properties of 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine?
1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine has a molecular weight of 376.19 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodo-4-nitrophenoxy)methyl]cyclohexan-1-amine is sourced from PubChem (CID 66094336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).