2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline

C14H22N4O3 — CID 39217496

IUPAC2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
SMILESCN1CCN(CCCOc2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C14H22N4O3/c1-16-6-8-17(9-7-16)5-2-10-21-14-4-3-12(18(19)20)11-13(14)15/h3-4,11H,2,5-10,15H2,1H3
InChIKeyGGMBPGFZBGFWDC-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.19
Rot. Bonds6

About 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline

2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline (PubChem CID 39217496) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
PubChem CID39217496
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
SMILESCN1CCN(CCCOc2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C14H22N4O3/c1-16-6-8-17(9-7-16)5-2-10-21-14-4-3-12(18(19)20)11-13(14)15/h3-4,11H,2,5-10,15H2,1H3
InChIKeyGGMBPGFZBGFWDC-UHFFFAOYSA-N
XLogP1.19
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
2-ethoxy-5-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 82071130
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine
CID 166136726
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
CID 158012628

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline (CID 39217496) is 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline is CN1CCN(CCCOc2ccc([N+](=O)[O-])cc2N)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline?
The InChIKey is GGMBPGFZBGFWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-16-6-8-17(9-7-16)5-2-10-21-14-4-3-12(18(19)20)11-13(14)15/h3-4,11H,2,5-10,15H2,1H3.
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline?
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline has a molecular weight of 294.35 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline is sourced from PubChem (CID 39217496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).