N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine

C14H19N5O2 — CID 78911140

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
SMILESCCN1CCCC1CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H19N5O2/c1-2-18-7-3-4-11(18)9-15-14-16-12-6-5-10(19(20)21)8-13(12)17-14/h5-6,8,11H,2-4,7,9H2,1H3,(H2,15,16,17)
InChIKeyMZAVKFHSCOUKTO-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.37
Rot. Bonds5

About N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine

N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine (PubChem CID 78911140) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
PubChem CID78911140
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
SMILESCCN1CCCC1CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H19N5O2/c1-2-18-7-3-4-11(18)9-15-14-16-12-6-5-10(19(20)21)8-13(12)17-14/h5-6,8,11H,2-4,7,9H2,1H3,(H2,15,16,17)
InChIKeyMZAVKFHSCOUKTO-UHFFFAOYSA-N
XLogP2.37
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluoro-1H-benzimidazol-2-amine
CID 103294689
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 80586477
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
N-(3-cyclopentylpropyl)-6-nitro-1H-benzimidazol-2-amine
CID 106012835
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80778168
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 127266419
6-nitro-N-piperidin-1-yl-1H-benzimidazol-2-amine
CID 83026519
6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-amine
CID 104973003
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine (CID 78911140) is N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine is CCN1CCCC1CNc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is MZAVKFHSCOUKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-2-18-7-3-4-11(18)9-15-14-16-12-6-5-10(19(20)21)8-13(12)17-14/h5-6,8,11H,2-4,7,9H2,1H3,(H2,15,16,17).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine?
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 289.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 78911140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).