2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine

C15H25N3O3 — CID 115306241

IUPAC2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
SMILESCCC(N)(CC)CNc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O3/c1-5-15(16,6-2)10-17-12-7-13(18(19)20)9-14(8-12)21-11(3)4/h7-9,11,17H,5-6,10,16H2,1-4H3
InChIKeyCMWRFYWPTFNWEK-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.31
Rot. Bonds8

About 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine

2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine (PubChem CID 115306241) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
PubChem CID115306241
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
SMILESCCC(N)(CC)CNc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O3/c1-5-15(16,6-2)10-17-12-7-13(18(19)20)9-14(8-12)21-11(3)4/h7-9,11,17H,5-6,10,16H2,1-4H3
InChIKeyCMWRFYWPTFNWEK-UHFFFAOYSA-N
XLogP3.31
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
CID 80731790
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine (CID 115306241) is 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine is CCC(N)(CC)CNc1cc(OC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine?
The InChIKey is CMWRFYWPTFNWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-15(16,6-2)10-17-12-7-13(18(19)20)9-14(8-12)21-11(3)4/h7-9,11,17H,5-6,10,16H2,1-4H3.
What are the key properties of 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine?
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine has a molecular weight of 295.38 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine is sourced from PubChem (CID 115306241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).