3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine

C14H21N3O3 — CID 80799275

IUPAC3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
SMILESCCN(CC1CCCO1)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-3-16(10-11-6-5-9-20-11)13-8-4-7-12(15-2)14(13)17(18)19/h4,7-8,11,15H,3,5-6,9-10H2,1-2H3
InChIKeyGZMIKKOGQJWWSP-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds6

About 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine

3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine (PubChem CID 80799275) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
PubChem CID80799275
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
SMILESCCN(CC1CCCO1)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-3-16(10-11-6-5-9-20-11)13-8-4-7-12(15-2)14(13)17(18)19/h4,7-8,11,15H,3,5-6,9-10H2,1-2H3
InChIKeyGZMIKKOGQJWWSP-UHFFFAOYSA-N
XLogP2.64
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
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

N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80796745
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
2-(2-aminoethyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 55234846
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80762054
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80781941
3-N-ethyl-3-N-(oxolan-2-ylmethyl)pyridine-2,3-diamine
CID 104540056
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine (CID 80799275) is 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine is CCN(CC1CCCO1)c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is GZMIKKOGQJWWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-16(10-11-6-5-9-20-11)13-8-4-7-12(15-2)14(13)17(18)19/h4,7-8,11,15H,3,5-6,9-10H2,1-2H3.
What are the key properties of 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine?
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 279.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80799275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).