N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine

C13H21N3O3 — CID 2966260

IUPACN',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine
SMILESCc1ccc([N+](=O)[O-])c(OCCNCCN(C)C)c1
InChIInChI=1S/C13H21N3O3/c1-11-4-5-12(16(17)18)13(10-11)19-9-7-14-6-8-15(2)3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyAITAZLPFNQIDBX-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.43
Rot. Bonds8

About N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine (PubChem CID 2966260) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine
PubChem CID2966260
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine
SMILESCc1ccc([N+](=O)[O-])c(OCCNCCN(C)C)c1
InChIInChI=1S/C13H21N3O3/c1-11-4-5-12(16(17)18)13(10-11)19-9-7-14-6-8-15(2)3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyAITAZLPFNQIDBX-UHFFFAOYSA-N
XLogP1.43
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
CID 63677945
1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
CID 7442936
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 102987235
N-(4-methoxyphenyl)-3-(5-methyl-2-nitrophenoxy)propanamide
CID 38763636
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine (CID 2966260) is N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine is Cc1ccc([N+](=O)[O-])c(OCCNCCN(C)C)c1.
What is the InChIKey of N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine?
The InChIKey is AITAZLPFNQIDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-11-4-5-12(16(17)18)13(10-11)19-9-7-14-6-8-15(2)3/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 2966260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).