4-methyl-2-nitro-N-nonan-2-ylaniline

C16H26N2O2 — CID 43718690

IUPAC4-methyl-2-nitro-N-nonan-2-ylaniline
SMILESCCCCCCCC(C)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-14(3)17-15-11-10-13(2)12-16(15)18(19)20/h10-12,14,17H,4-9H2,1-3H3
InChIKeyAKIDEPRESWLLKJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP5.06
Rot. Bonds9

About 4-methyl-2-nitro-N-nonan-2-ylaniline

4-methyl-2-nitro-N-nonan-2-ylaniline (PubChem CID 43718690) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-nonan-2-ylaniline.

Molecular Properties

Compound Name4-methyl-2-nitro-N-nonan-2-ylaniline
PubChem CID43718690
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-methyl-2-nitro-N-nonan-2-ylaniline
SMILESCCCCCCCC(C)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-14(3)17-15-11-10-13(2)12-16(15)18(19)20/h10-12,14,17H,4-9H2,1-3H3
InChIKeyAKIDEPRESWLLKJ-UHFFFAOYSA-N
XLogP5.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
4-(heptan-2-ylamino)-3-nitrophenol
CID 43750764
2-nitro-N-nonan-2-ylaniline
CID 43718170
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
2-fluoro-4-methyl-N-octan-2-ylaniline
CID 43130115
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline
CID 113489778
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-nonan-2-ylaniline?
The IUPAC name of 4-methyl-2-nitro-N-nonan-2-ylaniline (CID 43718690) is 4-methyl-2-nitro-N-nonan-2-ylaniline.
What is the SMILES notation for 4-methyl-2-nitro-N-nonan-2-ylaniline?
The canonical SMILES for 4-methyl-2-nitro-N-nonan-2-ylaniline is CCCCCCCC(C)Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-nitro-N-nonan-2-ylaniline?
The InChIKey is AKIDEPRESWLLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-14(3)17-15-11-10-13(2)12-16(15)18(19)20/h10-12,14,17H,4-9H2,1-3H3.
What are the key properties of 4-methyl-2-nitro-N-nonan-2-ylaniline?
4-methyl-2-nitro-N-nonan-2-ylaniline has a molecular weight of 278.40 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-nonan-2-ylaniline is sourced from PubChem (CID 43718690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).