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

C13H21N3O3 — CID 80721618

IUPACN',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
SMILESCC(C)Oc1cc(NCCN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-10(2)19-13-8-11(14-5-6-15(3)4)7-12(9-13)16(17)18/h7-10,14H,5-6H2,1-4H3
InChIKeyFZMBBMFAWZNNFF-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.36
Rot. Bonds7

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

N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine (PubChem CID 80721618) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
PubChem CID80721618
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
SMILESCC(C)Oc1cc(NCCN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-10(2)19-13-8-11(14-5-6-15(3)4)7-12(9-13)16(17)18/h7-10,14H,5-6H2,1-4H3
InChIKeyFZMBBMFAWZNNFF-UHFFFAOYSA-N
XLogP2.36
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
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-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine (CID 80721618) is N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine is CC(C)Oc1cc(NCCN(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine?
The InChIKey is FZMBBMFAWZNNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)19-13-8-11(14-5-6-15(3)4)7-12(9-13)16(17)18/h7-10,14H,5-6H2,1-4H3.
What are the key properties of N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine?
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 80721618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).