N-ethyl-3-heptoxy-2-nitroaniline

C15H24N2O3 — CID 80861681

IUPACN-ethyl-3-heptoxy-2-nitroaniline
SMILESCCCCCCCOc1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-3-5-6-7-8-12-20-14-11-9-10-13(16-4-2)15(14)17(18)19/h9-11,16H,3-8,12H2,1-2H3
InChIKeyDLCKPPZWEGEJFB-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.38
Rot. Bonds10

About N-ethyl-3-heptoxy-2-nitroaniline

N-ethyl-3-heptoxy-2-nitroaniline (PubChem CID 80861681) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-ethyl-3-heptoxy-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-heptoxy-2-nitroaniline
PubChem CID80861681
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-ethyl-3-heptoxy-2-nitroaniline
SMILESCCCCCCCOc1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-3-5-6-7-8-12-20-14-11-9-10-13(16-4-2)15(14)17(18)19/h9-11,16H,3-8,12H2,1-2H3
InChIKeyDLCKPPZWEGEJFB-UHFFFAOYSA-N
XLogP4.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hexoxy-N-methyl-2-nitroaniline
CID 80860852
2-nitro-1,3-dioctoxybenzene
CID 537243
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
3-but-3-enoxy-N-ethyl-2-nitroaniline
CID 80862115
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-ethyl-2-nitro-3-(thiophen-2-ylmethoxy)aniline
CID 80872815
N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
CID 80875743
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
2-nitro-N-pent-3-ynyl-3-propoxyaniline
CID 116644435
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
N-ethyl-3-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662799

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-heptoxy-2-nitroaniline?
The IUPAC name of N-ethyl-3-heptoxy-2-nitroaniline (CID 80861681) is N-ethyl-3-heptoxy-2-nitroaniline.
What is the SMILES notation for N-ethyl-3-heptoxy-2-nitroaniline?
The canonical SMILES for N-ethyl-3-heptoxy-2-nitroaniline is CCCCCCCOc1cccc(NCC)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-heptoxy-2-nitroaniline?
The InChIKey is DLCKPPZWEGEJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-3-5-6-7-8-12-20-14-11-9-10-13(16-4-2)15(14)17(18)19/h9-11,16H,3-8,12H2,1-2H3.
What are the key properties of N-ethyl-3-heptoxy-2-nitroaniline?
N-ethyl-3-heptoxy-2-nitroaniline has a molecular weight of 280.37 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-heptoxy-2-nitroaniline is sourced from PubChem (CID 80861681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).