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

C14H15N3O2S — CID 80779246

IUPAC3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
SMILESNc1cccc(N(Cc2cccs2)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2S/c15-12-4-1-5-13(14(12)17(18)19)16(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9,15H2
InChIKeyNDOGNSCTRBBTHF-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.41
Rot. Bonds5

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

3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine (PubChem CID 80779246) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
PubChem CID80779246
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
SMILESNc1cccc(N(Cc2cccs2)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2S/c15-12-4-1-5-13(14(12)17(18)19)16(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9,15H2
InChIKeyNDOGNSCTRBBTHF-UHFFFAOYSA-N
XLogP3.41
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80815777
4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 63462686
4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
4-amino-3-[cyclopropyl(thiophen-2-ylmethyl)amino]benzamide
CID 63356225
4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 61450921
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 114888164
3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 104838873
3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779068
3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide
CID 114882097
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-5-methylbenzoic acid
CID 62515880
5-N-cyclopropyl-5-N-(thiophen-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
CID 66280123

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine (CID 80779246) is 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine is Nc1cccc(N(Cc2cccs2)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is NDOGNSCTRBBTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-12-4-1-5-13(14(12)17(18)19)16(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9,15H2.
What are the key properties of 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 289.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80779246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).