N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine

C9H17N5O2 — CID 115303046

IUPACN,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
SMILESCNCC(C)CNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H17N5O2/c1-7(4-10-2)5-11-8-9(14(15)16)12-6-13(8)3/h6-7,10-11H,4-5H2,1-3H3
InChIKeyIABCMUCLRHVWPR-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.60
Rot. Bonds6

About N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine

N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine (PubChem CID 115303046) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
PubChem CID115303046
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC NameN,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
SMILESCNCC(C)CNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H17N5O2/c1-7(4-10-2)5-11-8-9(14(15)16)12-6-13(8)3/h6-7,10-11H,4-5H2,1-3H3
InChIKeyIABCMUCLRHVWPR-UHFFFAOYSA-N
XLogP0.60
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461
N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
CID 31657542
N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
CID 63120938
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine
CID 18156199
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
3-methyl-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine?
The IUPAC name of N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine (CID 115303046) is N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine.
What is the SMILES notation for N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine?
The canonical SMILES for N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine is CNCC(C)CNc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine?
The InChIKey is IABCMUCLRHVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-7(4-10-2)5-11-8-9(14(15)16)12-6-13(8)3/h6-7,10-11H,4-5H2,1-3H3.
What are the key properties of N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine?
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine has a molecular weight of 227.27 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine is sourced from PubChem (CID 115303046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).