N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine

C14H23N3O3 — CID 115303118

IUPACN,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
SMILESCNCC(C)CNc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-10(2)20-14-6-12(5-13(7-14)17(18)19)16-9-11(3)8-15-4/h5-7,10-11,15-16H,8-9H2,1-4H3
InChIKeyGYKHULFOSKIACP-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.65
Rot. Bonds8

About N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine

N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine (PubChem CID 115303118) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
PubChem CID115303118
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC NameN,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
SMILESCNCC(C)CNc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-10(2)20-14-6-12(5-13(7-14)17(18)19)16-9-11(3)8-15-4/h5-7,10-11,15-16H,8-9H2,1-4H3
InChIKeyGYKHULFOSKIACP-UHFFFAOYSA-N
XLogP2.65
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.65
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-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
2,5-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrrol-1-amine
CID 80732162
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine?
The IUPAC name of N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine (CID 115303118) is N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine.
What is the SMILES notation for N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine?
The canonical SMILES for N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine is CNCC(C)CNc1cc(OC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine?
The InChIKey is GYKHULFOSKIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)20-14-6-12(5-13(7-14)17(18)19)16-9-11(3)8-15-4/h5-7,10-11,15-16H,8-9H2,1-4H3.
What are the key properties of N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine?
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine has a molecular weight of 281.36 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 115303118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).