3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 80825696

IUPAC3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(N(C)CC2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-3-15-12-8-5-9-13(14(12)17(18)19)16(2)10-11-6-4-7-11/h5,8-9,11,15H,3-4,6-7,10H2,1-2H3
InChIKeyOXEDYNVSPZBSKP-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.26
Rot. Bonds6

About 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine

3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 80825696) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID80825696
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(N(C)CC2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-3-15-12-8-5-9-13(14(12)17(18)19)16(2)10-11-6-4-7-11/h5,8-9,11,15H,3-4,6-7,10H2,1-2H3
InChIKeyOXEDYNVSPZBSKP-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-(cyclobutylmethyl)-3-hydrazinyl-N-methyl-2-nitroaniline
CID 80918855
N-(cyclohexylmethyl)-3-hydrazinyl-N-methyl-2-nitroaniline
CID 80895882
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
N-cyclopropyl-2-[3-(ethylamino)-N-methyl-2-nitroanilino]acetamide
CID 80789372
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
2-[N-cyclopropyl-3-(ethylamino)-2-nitroanilino]ethanol
CID 80810485
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine (CID 80825696) is 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(N(C)CC2CCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is OXEDYNVSPZBSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-15-12-8-5-9-13(14(12)17(18)19)16(2)10-11-6-4-7-11/h5,8-9,11,15H,3-4,6-7,10H2,1-2H3.
What are the key properties of 3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-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)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80825696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).