3-ethoxy-4-nitro-N-octan-4-ylaniline

C16H26N2O3 — CID 106026659

IUPAC3-ethoxy-4-nitro-N-octan-4-ylaniline
SMILESCCCCC(CCC)Nc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C16H26N2O3/c1-4-7-9-13(8-5-2)17-14-10-11-15(18(19)20)16(12-14)21-6-3/h10-13,17H,4-9H2,1-3H3
InChIKeyKQDKEZGUJYKFSM-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.76
Rot. Bonds10

About 3-ethoxy-4-nitro-N-octan-4-ylaniline

3-ethoxy-4-nitro-N-octan-4-ylaniline (PubChem CID 106026659) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-ethoxy-4-nitro-N-octan-4-ylaniline.

Molecular Properties

Compound Name3-ethoxy-4-nitro-N-octan-4-ylaniline
PubChem CID106026659
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3-ethoxy-4-nitro-N-octan-4-ylaniline
SMILESCCCCC(CCC)Nc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C16H26N2O3/c1-4-7-9-13(8-5-2)17-14-10-11-15(18(19)20)16(12-14)21-6-3/h10-13,17H,4-9H2,1-3H3
InChIKeyKQDKEZGUJYKFSM-UHFFFAOYSA-N
XLogP4.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
CID 111778073
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
3-nitro-N-octan-4-ylaniline
CID 106026343
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-nitro-N-octan-4-ylaniline?
The IUPAC name of 3-ethoxy-4-nitro-N-octan-4-ylaniline (CID 106026659) is 3-ethoxy-4-nitro-N-octan-4-ylaniline.
What is the SMILES notation for 3-ethoxy-4-nitro-N-octan-4-ylaniline?
The canonical SMILES for 3-ethoxy-4-nitro-N-octan-4-ylaniline is CCCCC(CCC)Nc1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 3-ethoxy-4-nitro-N-octan-4-ylaniline?
The InChIKey is KQDKEZGUJYKFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-7-9-13(8-5-2)17-14-10-11-15(18(19)20)16(12-14)21-6-3/h10-13,17H,4-9H2,1-3H3.
What are the key properties of 3-ethoxy-4-nitro-N-octan-4-ylaniline?
3-ethoxy-4-nitro-N-octan-4-ylaniline has a molecular weight of 294.40 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-nitro-N-octan-4-ylaniline is sourced from PubChem (CID 106026659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).