2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline

C14H21N3O3 — CID 107350670

IUPAC2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
SMILESCCCNc1c(CN2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-2-6-15-14-12(4-3-5-13(14)17(18)19)11-16-7-9-20-10-8-16/h3-5,15H,2,6-11H2,1H3
InChIKeyIZRVQUWALOENJC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.25
Rot. Bonds6

About 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline

2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline (PubChem CID 107350670) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
PubChem CID107350670
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
SMILESCCCNc1c(CN2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-2-6-15-14-12(4-3-5-13(14)17(18)19)11-16-7-9-20-10-8-16/h3-5,15H,2,6-11H2,1H3
InChIKeyIZRVQUWALOENJC-UHFFFAOYSA-N
XLogP2.25
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.25
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

2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile
CID 107351992
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
2-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436327

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline?
The IUPAC name of 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline (CID 107350670) is 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline is CCCNc1c(CN2CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline?
The InChIKey is IZRVQUWALOENJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-6-15-14-12(4-3-5-13(14)17(18)19)11-16-7-9-20-10-8-16/h3-5,15H,2,6-11H2,1H3.
What are the key properties of 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline?
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline has a molecular weight of 279.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline is sourced from PubChem (CID 107350670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).