3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine

C15H19N3O2S — CID 80774178

IUPAC3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
SMILESCCCNc1cccc(N(C)Cc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2S/c1-3-8-16-13-5-4-6-14(15(13)18(19)20)17(2)10-12-7-9-21-11-12/h4-7,9,11,16H,3,8,10H2,1-2H3
InChIKeyDLYABFWJXFHPNN-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.11
Rot. Bonds7

About 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine

3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine (PubChem CID 80774178) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
PubChem CID80774178
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
SMILESCCCNc1cccc(N(C)Cc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2S/c1-3-8-16-13-5-4-6-14(15(13)18(19)20)17(2)10-12-7-9-21-11-12/h4-7,9,11,16H,3,8,10H2,1-2H3
InChIKeyDLYABFWJXFHPNN-UHFFFAOYSA-N
XLogP4.11
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.11
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

3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 102605049
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 115988758
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-hydrazinyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 80897775
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80789477
3-hydrazinyl-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 80913076
6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80782374

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine (CID 80774178) is 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine is CCCNc1cccc(N(C)Cc2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The InChIKey is DLYABFWJXFHPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-8-16-13-5-4-6-14(15(13)18(19)20)17(2)10-12-7-9-21-11-12/h4-7,9,11,16H,3,8,10H2,1-2H3.
What are the key properties of 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine has a molecular weight of 305.40 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80774178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).