N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine

C13H17N5O2 — CID 106511814

IUPACN'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine
SMILESCn1cnc([N+](=O)[O-])c1N(CCN)Cc1ccccc1
InChIInChI=1S/C13H17N5O2/c1-16-10-15-12(18(19)20)13(16)17(8-7-14)9-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3
InChIKeyICKYJRVCMFDSGI-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.29
Rot. Bonds6

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

N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine (PubChem CID 106511814) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine
PubChem CID106511814
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine
SMILESCn1cnc([N+](=O)[O-])c1N(CCN)Cc1ccccc1
InChIInChI=1S/C13H17N5O2/c1-16-10-15-12(18(19)20)13(16)17(8-7-14)9-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3
InChIKeyICKYJRVCMFDSGI-UHFFFAOYSA-N
XLogP1.29
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 3649622
N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095360
N'-benzyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 106511813
N'-benzyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511766
N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511823
N'-benzyl-N'-(6-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511752
N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511810
2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid
CID 79273559
N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
CID 5131607
N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine
CID 106511695
N-(2,3-dihydro-1H-inden-1-yl)-N,3-dimethyl-5-nitroimidazol-4-amine
CID 47146024
N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine
CID 130486399

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine (CID 106511814) is N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine is Cn1cnc([N+](=O)[O-])c1N(CCN)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine?
The InChIKey is ICKYJRVCMFDSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-16-10-15-12(18(19)20)13(16)17(8-7-14)9-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3.
What are the key properties of N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine?
N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine has a molecular weight of 275.31 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 106511814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).