2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine

C15H25N3O3 — CID 63887824

IUPAC2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
SMILESCCCOc1cc(NC(CC)(CC)CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-9-21-14-10-12(7-8-13(14)18(19)20)17-15(5-2,6-3)11-16/h7-8,10,17H,4-6,9,11,16H2,1-3H3
InChIKeyVRAHALYZQYRGAV-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.31
Rot. Bonds9

About 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine

2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine (PubChem CID 63887824) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
PubChem CID63887824
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
SMILESCCCOc1cc(NC(CC)(CC)CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-9-21-14-10-12(7-8-13(14)18(19)20)17-15(5-2,6-3)11-16/h7-8,10,17H,4-6,9,11,16H2,1-3H3
InChIKeyVRAHALYZQYRGAV-UHFFFAOYSA-N
XLogP3.31
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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

2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 63887031
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
CID 106171225
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine (CID 63887824) is 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine is CCCOc1cc(NC(CC)(CC)CN)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine?
The InChIKey is VRAHALYZQYRGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-9-21-14-10-12(7-8-13(14)18(19)20)17-15(5-2,6-3)11-16/h7-8,10,17H,4-6,9,11,16H2,1-3H3.
What are the key properties of 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine?
2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine has a molecular weight of 295.38 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine is sourced from PubChem (CID 63887824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).