N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine

C8H14N4O2 — CID 61387463

IUPACN-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine
SMILESCCNCCCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H14N4O2/c1-2-9-4-3-5-11-6-8(10-7-11)12(13)14/h6-7,9H,2-5H2,1H3
InChIKeyNUXZQFCMKVUGOQ-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.79
Rot. Bonds6

About N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine

N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine (PubChem CID 61387463) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine
PubChem CID61387463
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC NameN-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine
SMILESCCNCCCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H14N4O2/c1-2-9-4-3-5-11-6-8(10-7-11)12(13)14/h6-7,9H,2-5H2,1H3
InChIKeyNUXZQFCMKVUGOQ-UHFFFAOYSA-N
XLogP0.79
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Ipronidazole
CID 26951
Dimetridazole
CID 3090
Carnidazole
CID 3032998
1-Methyl-5-nitroimidazole
CID 18210
1-Methyl-4-nitroimidazole
CID 18209
Dtp-348
CID 57413968
2-Methyl-5-nitroimidazole
CID 12760
89128-08-5
CID 319755
1-isopropyl-2-methyl-4-nitro-1H-imidazole
CID 2775077
1-Ethyl-2-methyl-4-nitro-1H-imidazole
CID 676436
1-(2-Iodoethyl)-2-methyl-5-nitroimidazole
CID 85309
2-isopropyl-4-nitro-1H-imidazole
CID 83389

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine?
The IUPAC name of N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine (CID 61387463) is N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine?
The canonical SMILES for N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine is CCNCCCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine?
The InChIKey is NUXZQFCMKVUGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-2-9-4-3-5-11-6-8(10-7-11)12(13)14/h6-7,9H,2-5H2,1H3.
What are the key properties of N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine?
N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine has a molecular weight of 198.23 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine is sourced from PubChem (CID 61387463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).