1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine

C10H15N3O3 — CID 95446704

IUPAC1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
SMILESCOCCCNc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3/c1-16-6-2-5-12-9-4-3-8(11)7-10(9)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
InChIKeyPJSRFDHPDSWPRG-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.63
Rot. Bonds6

About 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine

1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine (PubChem CID 95446704) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
PubChem CID95446704
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
SMILESCOCCCNc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3/c1-16-6-2-5-12-9-4-3-8(11)7-10(9)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
InChIKeyPJSRFDHPDSWPRG-UHFFFAOYSA-N
XLogP1.63
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.63
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 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine 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

4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine
CID 91689185
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine (CID 95446704) is 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine is COCCCNc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine?
The InChIKey is PJSRFDHPDSWPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-16-6-2-5-12-9-4-3-8(11)7-10(9)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3.
What are the key properties of 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine?
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine has a molecular weight of 225.25 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 95446704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).