4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline

C14H21N3O3 — CID 139416702

IUPAC4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline
SMILESCC(C)(CN1CCOCC1)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-14(2,10-16-5-7-20-8-6-16)12-4-3-11(15)9-13(12)17(18)19/h3-4,9H,5-8,10,15H2,1-2H3
InChIKeyPCRKXYQAJPDKCF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds4

About 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline

4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline (PubChem CID 139416702) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline.

Molecular Properties

Compound Name4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline
PubChem CID139416702
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline
SMILESCC(C)(CN1CCOCC1)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-14(2,10-16-5-7-20-8-6-16)12-4-3-11(15)9-13(12)17(18)19/h3-4,9H,5-8,10,15H2,1-2H3
InChIKeyPCRKXYQAJPDKCF-UHFFFAOYSA-N
XLogP1.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
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

3-N-morpholin-4-yl-4-nitrobenzene-1,3-diamine
CID 91325508
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
5-(4-aminophenoxy)-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 58905635
3-(3-amino-4-nitrophenyl)-2-methyl-2-morpholin-4-ylpropanamide
CID 175309978
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline
CID 10758766
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
1-morpholin-4-yl-2-phenylpropan-2-amine
CID 62489522
(2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate
CID 146167501
3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol
CID 25269594
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline?
The IUPAC name of 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline (CID 139416702) is 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline.
What is the SMILES notation for 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline?
The canonical SMILES for 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline is CC(C)(CN1CCOCC1)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline?
The InChIKey is PCRKXYQAJPDKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,10-16-5-7-20-8-6-16)12-4-3-11(15)9-13(12)17(18)19/h3-4,9H,5-8,10,15H2,1-2H3.
What are the key properties of 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline?
4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline has a molecular weight of 279.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline is sourced from PubChem (CID 139416702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).