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

C13H18ClN3O3 — CID 81491023

IUPAC1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
SMILESCC(N)C1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H18ClN3O3/c1-9(15)13-8-16(4-5-20-13)7-10-2-3-11(14)6-12(10)17(18)19/h2-3,6,9,13H,4-5,7-8,15H2,1H3
InChIKeyQZLIJXDBHVLLNV-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.80
Rot. Bonds4

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

1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine (PubChem CID 81491023) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
PubChem CID81491023
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
SMILESCC(N)C1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H18ClN3O3/c1-9(15)13-8-16(4-5-20-13)7-10-2-3-11(14)6-12(10)17(18)19/h2-3,6,9,13H,4-5,7-8,15H2,1H3
InChIKeyQZLIJXDBHVLLNV-UHFFFAOYSA-N
XLogP1.80
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.80
H-Bond Donors ≤ 51
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

1-[4-[(2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81490216
4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78967307
1-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491183
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-[4-[(4-chloro-2-pyridinyl)methyl]morpholin-2-yl]ethanamine
CID 115315468
1-[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]ethanamine
CID 81490139
1-[4-[(3-methoxy-5-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 115315508
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
1-[4-(4-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315864

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine?
The IUPAC name of 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine (CID 81491023) is 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine.
What is the SMILES notation for 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine?
The canonical SMILES for 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine is CC(N)C1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine?
The InChIKey is QZLIJXDBHVLLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-9(15)13-8-16(4-5-20-13)7-10-2-3-11(14)6-12(10)17(18)19/h2-3,6,9,13H,4-5,7-8,15H2,1H3.
What are the key properties of 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine?
1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine has a molecular weight of 299.76 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine is sourced from PubChem (CID 81491023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).