2-methoxy-5-nitro-N-pentan-2-ylaniline

C12H18N2O3 — CID 43717779

IUPAC2-methoxy-5-nitro-N-pentan-2-ylaniline
SMILESCCCC(C)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H18N2O3/c1-4-5-9(2)13-11-8-10(14(15)16)6-7-12(11)17-3/h6-9,13H,4-5H2,1-3H3
InChIKeyKTKRNZOKSUVRBA-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.20
Rot. Bonds6

About 2-methoxy-5-nitro-N-pentan-2-ylaniline

2-methoxy-5-nitro-N-pentan-2-ylaniline (PubChem CID 43717779) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-pentan-2-ylaniline.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-pentan-2-ylaniline
PubChem CID43717779
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methoxy-5-nitro-N-pentan-2-ylaniline
SMILESCCCC(C)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H18N2O3/c1-4-5-9(2)13-11-8-10(14(15)16)6-7-12(11)17-3/h6-9,13H,4-5H2,1-3H3
InChIKeyKTKRNZOKSUVRBA-UHFFFAOYSA-N
XLogP3.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.20
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-hexan-2-yl-2-methoxy-5-nitroaniline
CID 43785353
N-heptan-2-yl-2-methoxy-5-nitroaniline
CID 43717718
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 43717733
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-pentan-2-ylaniline?
The IUPAC name of 2-methoxy-5-nitro-N-pentan-2-ylaniline (CID 43717779) is 2-methoxy-5-nitro-N-pentan-2-ylaniline.
What is the SMILES notation for 2-methoxy-5-nitro-N-pentan-2-ylaniline?
The canonical SMILES for 2-methoxy-5-nitro-N-pentan-2-ylaniline is CCCC(C)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 2-methoxy-5-nitro-N-pentan-2-ylaniline?
The InChIKey is KTKRNZOKSUVRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-5-9(2)13-11-8-10(14(15)16)6-7-12(11)17-3/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-5-nitro-N-pentan-2-ylaniline?
2-methoxy-5-nitro-N-pentan-2-ylaniline has a molecular weight of 238.29 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-pentan-2-ylaniline is sourced from PubChem (CID 43717779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).