N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine

C12H19N3O3 — CID 113285812

IUPACN'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
SMILESCCOc1cc(N(C)CCCN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-3-18-12-9-10(14(2)8-4-7-13)5-6-11(12)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyWHSXFFKQDGKXCY-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.78
Rot. Bonds7

About N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine

N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine (PubChem CID 113285812) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
PubChem CID113285812
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
SMILESCCOc1cc(N(C)CCCN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-3-18-12-9-10(14(2)8-4-7-13)5-6-11(12)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyWHSXFFKQDGKXCY-UHFFFAOYSA-N
XLogP1.78
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
CID 115318081
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 144693023
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane
CID 145314408
3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
CID 63672083
2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide
CID 133424491
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine (CID 113285812) is N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine is CCOc1cc(N(C)CCCN)ccc1[N+](=O)[O-].
What is the InChIKey of N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine?
The InChIKey is WHSXFFKQDGKXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-18-12-9-10(14(2)8-4-7-13)5-6-11(12)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine?
N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine has a molecular weight of 253.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 113285812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).