2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline

C13H19N3O3 — CID 22752979

IUPAC2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline
SMILESCC(C)c1cc(N)c(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-9(2)10-7-11(14)13(12(8-10)16(17)18)15-3-5-19-6-4-15/h7-9H,3-6,14H2,1-2H3
InChIKeyPHQHKGPVUICOSE-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.14
Rot. Bonds3

About 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline

2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline (PubChem CID 22752979) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline.

Molecular Properties

Compound Name2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline
PubChem CID22752979
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline
SMILESCC(C)c1cc(N)c(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-9(2)10-7-11(14)13(12(8-10)16(17)18)15-3-5-19-6-4-15/h7-9H,3-6,14H2,1-2H3
InChIKeyPHQHKGPVUICOSE-UHFFFAOYSA-N
XLogP2.14
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

CID 36606
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CID 2870770
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CID 2901908
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CID 2805004
CID 2805004
CID 2775793
CID 2775793
CID 46229640
CID 46229640
CID 9184438
CID 9184438
CID 2890045
CID 2890045
CID 2866649
CID 2866649
CID 3126579
CID 3126579
CID 3128186
CID 3128186
CID 5222210
CID 5222210

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline?
The IUPAC name of 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline (CID 22752979) is 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline.
What is the SMILES notation for 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline?
The canonical SMILES for 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline is CC(C)c1cc(N)c(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline?
The InChIKey is PHQHKGPVUICOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(2)10-7-11(14)13(12(8-10)16(17)18)15-3-5-19-6-4-15/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline?
2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline has a molecular weight of 265.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-3-nitro-5-propan-2-ylaniline is sourced from PubChem (CID 22752979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).