4-nitro-3-[(2S)-octan-2-yl]oxyaniline

C14H22N2O3 — CID 140969762

IUPAC4-nitro-3-[(2S)-octan-2-yl]oxyaniline
SMILESCCCCCC[C@H](C)Oc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-3-4-5-6-7-11(2)19-14-10-12(15)8-9-13(14)16(17)18/h8-11H,3-7,15H2,1-2H3/t11-/m0/s1
InChIKeyLABGBMQMULLLHL-NSHDSACASA-N
MW266.34 g/mol
LogP3.91
Rot. Bonds8

About 4-nitro-3-[(2S)-octan-2-yl]oxyaniline

4-nitro-3-[(2S)-octan-2-yl]oxyaniline (PubChem CID 140969762) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-nitro-3-[(2S)-octan-2-yl]oxyaniline.

Molecular Properties

Compound Name4-nitro-3-[(2S)-octan-2-yl]oxyaniline
PubChem CID140969762
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name4-nitro-3-[(2S)-octan-2-yl]oxyaniline
SMILESCCCCCC[C@H](C)Oc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-3-4-5-6-7-11(2)19-14-10-12(15)8-9-13(14)16(17)18/h8-11H,3-7,15H2,1-2H3/t11-/m0/s1
InChIKeyLABGBMQMULLLHL-NSHDSACASA-N
XLogP3.91
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-4-octan-2-yloxyphenol
CID 18521100
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
3-iodo-4-octan-2-yloxyaniline
CID 66093590
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
2-nitro-4-octan-2-yloxyphenol
CID 22922931
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
N-ethyl-5-nitro-6-octan-2-yloxypyridin-2-amine
CID 80842189
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
CID 20588841

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(2S)-octan-2-yl]oxyaniline?
The IUPAC name of 4-nitro-3-[(2S)-octan-2-yl]oxyaniline (CID 140969762) is 4-nitro-3-[(2S)-octan-2-yl]oxyaniline.
What is the SMILES notation for 4-nitro-3-[(2S)-octan-2-yl]oxyaniline?
The canonical SMILES for 4-nitro-3-[(2S)-octan-2-yl]oxyaniline is CCCCCC[C@H](C)Oc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-[(2S)-octan-2-yl]oxyaniline?
The InChIKey is LABGBMQMULLLHL-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-4-5-6-7-11(2)19-14-10-12(15)8-9-13(14)16(17)18/h8-11H,3-7,15H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-nitro-3-[(2S)-octan-2-yl]oxyaniline?
4-nitro-3-[(2S)-octan-2-yl]oxyaniline has a molecular weight of 266.34 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(2S)-octan-2-yl]oxyaniline is sourced from PubChem (CID 140969762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).