1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine

C12H16IN3O3 — CID 115315849

IUPAC1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine
SMILESCC(N)C1CN(c2ccc([N+](=O)[O-])cc2I)CCO1
InChIInChI=1S/C12H16IN3O3/c1-8(14)12-7-15(4-5-19-12)11-3-2-9(16(17)18)6-10(11)13/h2-3,6,8,12H,4-5,7,14H2,1H3
InChIKeyQAZMYGARYOYNEN-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.75
Rot. Bonds3

About 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine

1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine (PubChem CID 115315849) has the molecular formula C12H16IN3O3 and a molecular weight of 377.18 g/mol. Its IUPAC name is 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine
PubChem CID115315849
Molecular FormulaC12H16IN3O3
Molecular Weight377.18 g/mol
Exact Mass377.02
IUPAC Name1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine
SMILESCC(N)C1CN(c2ccc([N+](=O)[O-])cc2I)CCO1
InChIInChI=1S/C12H16IN3O3/c1-8(14)12-7-15(4-5-19-12)11-3-2-9(16(17)18)6-10(11)13/h2-3,6,8,12H,4-5,7,14H2,1H3
InChIKeyQAZMYGARYOYNEN-UHFFFAOYSA-N
XLogP1.75
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(2-methyl-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315768
1-[4-(4-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315864
1-[4-[1-(3-nitrophenyl)ethyl]morpholin-2-yl]ethanamine
CID 81491606
1-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491183
1-[4-(4-fluoro-5-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 103594251
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
2-[2-(1-aminoethyl)morpholin-4-yl]benzonitrile
CID 113285117
4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile
CID 115315958
1-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]ethanamine
CID 115553962
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
CID 114399445
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506352

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine?
The IUPAC name of 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine (CID 115315849) is 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine.
What is the SMILES notation for 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine?
The canonical SMILES for 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine is CC(N)C1CN(c2ccc([N+](=O)[O-])cc2I)CCO1.
What is the InChIKey of 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine?
The InChIKey is QAZMYGARYOYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O3/c1-8(14)12-7-15(4-5-19-12)11-3-2-9(16(17)18)6-10(11)13/h2-3,6,8,12H,4-5,7,14H2,1H3.
What are the key properties of 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine?
1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine has a molecular weight of 377.18 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine is sourced from PubChem (CID 115315849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).