1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine

C15H19N3O2S — CID 80780148

IUPAC1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
SMILESCNc1cc(N(Cc2cccs2)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2S/c1-11(2)17(10-15-5-4-6-21-15)13-7-12(16-3)8-14(9-13)18(19)20/h4-9,11,16H,10H2,1-3H3
InChIKeyGUDXYGPOEOMIGI-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.11
Rot. Bonds6

About 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine

1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine (PubChem CID 80780148) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
PubChem CID80780148
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
SMILESCNc1cc(N(Cc2cccs2)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2S/c1-11(2)17(10-15-5-4-6-21-15)13-7-12(16-3)8-14(9-13)18(19)20/h4-9,11,16H,10H2,1-3H3
InChIKeyGUDXYGPOEOMIGI-UHFFFAOYSA-N
XLogP4.11
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779068
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
4-(bromomethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 107081602
4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63540665
5-N-propan-2-yl-5-N-(thiophen-2-ylmethyl)pyridine-3,5-diamine
CID 104533407
3-fluoro-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 63292518
4-[propan-2-yl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 54946766
1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80777313
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-(aminomethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 102813686
3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 60877639
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine (CID 80780148) is 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine is CNc1cc(N(Cc2cccs2)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is GUDXYGPOEOMIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11(2)17(10-15-5-4-6-21-15)13-7-12(16-3)8-14(9-13)18(19)20/h4-9,11,16H,10H2,1-3H3.
What are the key properties of 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 305.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80780148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).