N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine

C11H17N3O3 — CID 80737512

IUPACN'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
SMILESCCOc1cc(NCCCN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-2-17-11-7-9(13-5-3-4-12)6-10(8-11)14(15)16/h6-8,13H,2-5,12H2,1H3
InChIKeyZIPSKBHHHCYFGT-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.75
Rot. Bonds7

About N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine

N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine (PubChem CID 80737512) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
PubChem CID80737512
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC NameN'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
SMILESCCOc1cc(NCCCN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-2-17-11-7-9(13-5-3-4-12)6-10(8-11)14(15)16/h6-8,13H,2-5,12H2,1H3
InChIKeyZIPSKBHHHCYFGT-UHFFFAOYSA-N
XLogP1.75
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.75
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-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline
CID 106048903
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine (CID 80737512) is N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine is CCOc1cc(NCCCN)cc([N+](=O)[O-])c1.
What is the InChIKey of N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine?
The InChIKey is ZIPSKBHHHCYFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-17-11-7-9(13-5-3-4-12)6-10(8-11)14(15)16/h6-8,13H,2-5,12H2,1H3.
What are the key properties of N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine?
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine has a molecular weight of 239.28 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 80737512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).