1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine

C14H19N5O2 — CID 80757386

IUPAC1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-2-16-12-5-3-6-13(14(12)19(20)21)17-7-4-9-18-10-8-15-11-18/h3,5-6,8,10-11,16-17H,2,4,7,9H2,1H3
InChIKeyXYPAHBPANVOEEV-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.73
Rot. Bonds8

About 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80757386) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
PubChem CID80757386
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCCCn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-2-16-12-5-3-6-13(14(12)19(20)21)17-7-4-9-18-10-8-15-11-18/h3,5-6,8,10-11,16-17H,2,4,7,9H2,1H3
InChIKeyXYPAHBPANVOEEV-UHFFFAOYSA-N
XLogP2.73
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
3-(ethylamino)-N-(3-imidazol-1-ylpropyl)pyridine-2-sulfonamide
CID 103304330
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
CID 57498401

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine (CID 80757386) is 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine is CCNc1cccc(NCCCn2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is XYPAHBPANVOEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-2-16-12-5-3-6-13(14(12)19(20)21)17-7-4-9-18-10-8-15-11-18/h3,5-6,8,10-11,16-17H,2,4,7,9H2,1H3.
What are the key properties of 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 289.34 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80757386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).