2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline

C14H21N3O3 — CID 107351068

IUPAC2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline
SMILESCC1CN(Cc2cccc([N+](=O)[O-])c2N)CC(C)(C)O1
InChIInChI=1S/C14H21N3O3/c1-10-7-16(9-14(2,3)20-10)8-11-5-4-6-12(13(11)15)17(18)19/h4-6,10H,7-9,15H2,1-3H3
InChIKeyKBUPNTMSFVGEQN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.18
Rot. Bonds3

About 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline

2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline (PubChem CID 107351068) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline
PubChem CID107351068
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline
SMILESCC1CN(Cc2cccc([N+](=O)[O-])c2N)CC(C)(C)O1
InChIInChI=1S/C14H21N3O3/c1-10-7-16(9-14(2,3)20-10)8-11-5-4-6-12(13(11)15)17(18)19/h4-6,10H,7-9,15H2,1-3H3
InChIKeyKBUPNTMSFVGEQN-UHFFFAOYSA-N
XLogP2.18
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.18
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

2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitroaniline
CID 107350860
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
6-[(2,2,6-trimethylmorpholin-4-yl)methyl]pyridin-2-amine
CID 79243466
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652
1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321592
5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-oxazolidine
CID 151165345

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline?
The IUPAC name of 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline (CID 107351068) is 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline.
What is the SMILES notation for 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline?
The canonical SMILES for 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline is CC1CN(Cc2cccc([N+](=O)[O-])c2N)CC(C)(C)O1.
What is the InChIKey of 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline?
The InChIKey is KBUPNTMSFVGEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-7-16(9-14(2,3)20-10)8-11-5-4-6-12(13(11)15)17(18)19/h4-6,10H,7-9,15H2,1-3H3.
What are the key properties of 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline?
2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline is sourced from PubChem (CID 107351068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).