3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 107403134

IUPAC3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCN(CC1CCC1)c1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-3-16(10-11-5-4-6-11)13-7-12(15-2)8-14(9-13)17(18)19/h7-9,11,15H,3-6,10H2,1-2H3
InChIKeyWMOXNYIJUGDLOI-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.26
Rot. Bonds6

About 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 107403134) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID107403134
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCN(CC1CCC1)c1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-3-16(10-11-5-4-6-11)13-7-12(15-2)8-14(9-13)17(18)19/h7-9,11,15H,3-6,10H2,1-2H3
InChIKeyWMOXNYIJUGDLOI-UHFFFAOYSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
CID 115981547
N-(cyclopentylmethyl)-3-hydrazinyl-N-methyl-5-nitroaniline
CID 80910026
N-cyclohexyl-N-ethyl-3-hydrazinyl-5-nitroaniline
CID 80928455
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80803315
2-(N-ethyl-3-hydrazinyl-5-nitroanilino)-N-methylacetamide
CID 80896043
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
CID 80809284
N-ethyl-3-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641910
N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 107401291
N-ethyl-3-fluoro-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641770
3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779068

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 107403134) is 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine is CCN(CC1CCC1)c1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is WMOXNYIJUGDLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-16(10-11-5-4-6-11)13-7-12(15-2)8-14(9-13)17(18)19/h7-9,11,15H,3-6,10H2,1-2H3.
What are the key properties of 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 107403134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).