3-methoxypropan-1-amine;2-methyl-5-nitroaniline

C11H19N3O3 — CID 159209336

IUPAC3-methoxypropan-1-amine;2-methyl-5-nitroaniline
SMILESCOCCCN.Cc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C7H8N2O2.C4H11NO/c1-5-2-3-6(9(10)11)4-7(5)8;1-6-4-2-3-5/h2-4H,8H2,1H3;2-5H2,1H3
InChIKeyKQHFOCIWVVNXHY-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.47
Rot. Bonds4

About 3-methoxypropan-1-amine;2-methyl-5-nitroaniline

3-methoxypropan-1-amine;2-methyl-5-nitroaniline (PubChem CID 159209336) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-methoxypropan-1-amine;2-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-methoxypropan-1-amine;2-methyl-5-nitroaniline
PubChem CID159209336
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name3-methoxypropan-1-amine;2-methyl-5-nitroaniline
SMILESCOCCCN.Cc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C7H8N2O2.C4H11NO/c1-5-2-3-6(9(10)11)4-7(5)8;1-6-4-2-3-5/h2-4H,8H2,1H3;2-5H2,1H3
InChIKeyKQHFOCIWVVNXHY-UHFFFAOYSA-N
XLogP1.47
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 3-methoxypropan-1-amine;2-methyl-5-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-5-nitroaniline sulfate
CID 20841862
aniline;2-methyl-5-nitroaniline
CID 154966094
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
2-[(2-methoxyethylamino)methyl]-5-nitroaniline
CID 68706277
5-nitro-2-(trideuteriomethyl)aniline
CID 59470960
2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]-4-nitroaniline
CID 62207174
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
3-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736390
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
CID 55107302
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropan-1-amine;2-methyl-5-nitroaniline?
The IUPAC name of 3-methoxypropan-1-amine;2-methyl-5-nitroaniline (CID 159209336) is 3-methoxypropan-1-amine;2-methyl-5-nitroaniline.
What is the SMILES notation for 3-methoxypropan-1-amine;2-methyl-5-nitroaniline?
The canonical SMILES for 3-methoxypropan-1-amine;2-methyl-5-nitroaniline is COCCCN.Cc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 3-methoxypropan-1-amine;2-methyl-5-nitroaniline?
The InChIKey is KQHFOCIWVVNXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.C4H11NO/c1-5-2-3-6(9(10)11)4-7(5)8;1-6-4-2-3-5/h2-4H,8H2,1H3;2-5H2,1H3.
What are the key properties of 3-methoxypropan-1-amine;2-methyl-5-nitroaniline?
3-methoxypropan-1-amine;2-methyl-5-nitroaniline has a molecular weight of 241.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropan-1-amine;2-methyl-5-nitroaniline is sourced from PubChem (CID 159209336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).