3-nitro-N-octan-4-ylaniline

C14H22N2O2 — CID 106026343

IUPAC3-nitro-N-octan-4-ylaniline
SMILESCCCCC(CCC)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O2/c1-3-5-8-12(7-4-2)15-13-9-6-10-14(11-13)16(17)18/h6,9-12,15H,3-5,7-8H2,1-2H3
InChIKeyQSVFMQVQNIWAIK-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.37
Rot. Bonds8

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

3-nitro-N-octan-4-ylaniline (PubChem CID 106026343) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-nitro-N-octan-4-ylaniline.

Molecular Properties

Compound Name3-nitro-N-octan-4-ylaniline
PubChem CID106026343
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-nitro-N-octan-4-ylaniline
SMILESCCCCC(CCC)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O2/c1-3-5-8-12(7-4-2)15-13-9-6-10-14(11-13)16(17)18/h6,9-12,15H,3-5,7-8H2,1-2H3
InChIKeyQSVFMQVQNIWAIK-UHFFFAOYSA-N
XLogP4.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-nitro-N-octan-4-ylpyridin-2-amine
CID 106026446
6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026432
2,6-difluoro-4-nitro-N-octan-4-ylaniline
CID 106026448
N-octan-4-ylaniline
CID 12779854
5-nitro-N-octan-4-ylpyrimidin-2-amine
CID 104626135
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
1-(2-ethylhexyl)-3-(3-nitrophenyl)thiourea
CID 19651738
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
1-(3-nitrophenyl)butan-1-amine
CID 43200371
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-octan-4-ylaniline?
The IUPAC name of 3-nitro-N-octan-4-ylaniline (CID 106026343) is 3-nitro-N-octan-4-ylaniline.
What is the SMILES notation for 3-nitro-N-octan-4-ylaniline?
The canonical SMILES for 3-nitro-N-octan-4-ylaniline is CCCCC(CCC)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-octan-4-ylaniline?
The InChIKey is QSVFMQVQNIWAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-5-8-12(7-4-2)15-13-9-6-10-14(11-13)16(17)18/h6,9-12,15H,3-5,7-8H2,1-2H3.
What are the key properties of 3-nitro-N-octan-4-ylaniline?
3-nitro-N-octan-4-ylaniline has a molecular weight of 250.34 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-octan-4-ylaniline is sourced from PubChem (CID 106026343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).