N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine

C12H19N3O3 — CID 63671189

IUPACN-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
SMILESCCNCCCNc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H19N3O3/c1-3-13-7-4-8-14-10-5-6-11(15(16)17)12(9-10)18-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyFMRAXNOJCSUFHI-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.01
Rot. Bonds8

About N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine

N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine (PubChem CID 63671189) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
PubChem CID63671189
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
SMILESCCNCCCNc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H19N3O3/c1-3-13-7-4-8-14-10-5-6-11(15(16)17)12(9-10)18-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyFMRAXNOJCSUFHI-UHFFFAOYSA-N
XLogP2.01
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 119973555

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine (CID 63671189) is N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine is CCNCCCNc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine?
The InChIKey is FMRAXNOJCSUFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-13-7-4-8-14-10-5-6-11(15(16)17)12(9-10)18-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3.
What are the key properties of N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine?
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine has a molecular weight of 253.30 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 63671189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).