1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine

C13H21N3O2S — CID 80839797

IUPAC1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCC(C)CSC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2S/c1-4-14-11-6-5-7-12(13(11)16(17)18)15-8-10(2)9-19-3/h5-7,10,14-15H,4,8-9H2,1-3H3
InChIKeyIKUAOXFLIPMVMP-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.44
Rot. Bonds8

About 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80839797) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
PubChem CID80839797
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCC(C)CSC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2S/c1-4-14-11-6-5-7-12(13(11)16(17)18)15-8-10(2)9-19-3/h5-7,10,14-15H,4,8-9H2,1-3H3
InChIKeyIKUAOXFLIPMVMP-UHFFFAOYSA-N
XLogP3.44
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.44
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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
CID 80832645
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine (CID 80839797) is 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine is CCNc1cccc(NCC(C)CSC)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is IKUAOXFLIPMVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-14-11-6-5-7-12(13(11)16(17)18)15-8-10(2)9-19-3/h5-7,10,14-15H,4,8-9H2,1-3H3.
What are the key properties of 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 283.40 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80839797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).