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

C15H17N3O2S — CID 80779068

IUPAC3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
SMILESCNc1cc(N(Cc2cccs2)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O2S/c1-16-11-7-13(9-14(8-11)18(19)20)17(12-4-5-12)10-15-3-2-6-21-15/h2-3,6-9,12,16H,4-5,10H2,1H3
InChIKeyIRVDEGFGLWQAGY-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.87
Rot. Bonds6

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

3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine (PubChem CID 80779068) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
PubChem CID80779068
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
SMILESCNc1cc(N(Cc2cccs2)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O2S/c1-16-11-7-13(9-14(8-11)18(19)20)17(12-4-5-12)10-15-3-2-6-21-15/h2-3,6-9,12,16H,4-5,10H2,1H3
InChIKeyIRVDEGFGLWQAGY-UHFFFAOYSA-N
XLogP3.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.87
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

1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80780148
N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 61450943
4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 63462686
3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779246
1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80777313
N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 61449230
3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107403134
N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline
CID 80753176
3-N-cyclopropyl-5-fluoro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 54948508
2-chloro-N-cyclopropyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 37484213
4-[cyclopropyl(thiophen-2-ylmethyl)amino]pyridine-2-carbonitrile
CID 62936059
3-N-cyclopropyl-5-methoxy-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80729545

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine (CID 80779068) is 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine is CNc1cc(N(Cc2cccs2)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is IRVDEGFGLWQAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-16-11-7-13(9-14(8-11)18(19)20)17(12-4-5-12)10-15-3-2-6-21-15/h2-3,6-9,12,16H,4-5,10H2,1H3.
What are the key properties of 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 303.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80779068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).