N-hexan-2-yl-2-methoxy-5-nitroaniline

C13H20N2O3 — CID 43785353

IUPACN-hexan-2-yl-2-methoxy-5-nitroaniline
SMILESCCCCC(C)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H20N2O3/c1-4-5-6-10(2)14-12-9-11(15(16)17)7-8-13(12)18-3/h7-10,14H,4-6H2,1-3H3
InChIKeyMWJDESCVAFICIQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.59
Rot. Bonds7

About N-hexan-2-yl-2-methoxy-5-nitroaniline

N-hexan-2-yl-2-methoxy-5-nitroaniline (PubChem CID 43785353) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-hexan-2-yl-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-hexan-2-yl-2-methoxy-5-nitroaniline
PubChem CID43785353
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-hexan-2-yl-2-methoxy-5-nitroaniline
SMILESCCCCC(C)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H20N2O3/c1-4-5-6-10(2)14-12-9-11(15(16)17)7-8-13(12)18-3/h7-10,14H,4-6H2,1-3H3
InChIKeyMWJDESCVAFICIQ-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.59
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

N-heptan-2-yl-2-methoxy-5-nitroaniline
CID 43717718
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
N-hexan-2-yl-2-methoxy-5-methylaniline
CID 43761107
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
N-heptan-2-yl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 51216237
2,5-dimethoxy-N-octan-2-ylaniline
CID 43129776
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016

Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-2-methoxy-5-nitroaniline?
The IUPAC name of N-hexan-2-yl-2-methoxy-5-nitroaniline (CID 43785353) is N-hexan-2-yl-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-hexan-2-yl-2-methoxy-5-nitroaniline?
The canonical SMILES for N-hexan-2-yl-2-methoxy-5-nitroaniline is CCCCC(C)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of N-hexan-2-yl-2-methoxy-5-nitroaniline?
The InChIKey is MWJDESCVAFICIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-6-10(2)14-12-9-11(15(16)17)7-8-13(12)18-3/h7-10,14H,4-6H2,1-3H3.
What are the key properties of N-hexan-2-yl-2-methoxy-5-nitroaniline?
N-hexan-2-yl-2-methoxy-5-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-2-yl-2-methoxy-5-nitroaniline is sourced from PubChem (CID 43785353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).