2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine

C14H20N6O2 — CID 134354662

IUPAC2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine
SMILESNCCN1CCN(Cc2ccc([N+](=O)[O-])c3c2=NCN=3)CC1
InChIInChI=1S/C14H20N6O2/c15-3-4-18-5-7-19(8-6-18)9-11-1-2-12(20(21)22)14-13(11)16-10-17-14/h1-2H,3-10,15H2
InChIKeyFPCCKUGOYGJXCF-UHFFFAOYSA-N
MW304.35 g/mol
LogP-1.12
Rot. Bonds5

About 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine

2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine (PubChem CID 134354662) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine
PubChem CID134354662
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine
SMILESNCCN1CCN(Cc2ccc([N+](=O)[O-])c3c2=NCN=3)CC1
InChIInChI=1S/C14H20N6O2/c15-3-4-18-5-7-19(8-6-18)9-11-1-2-12(20(21)22)14-13(11)16-10-17-14/h1-2H,3-10,15H2
InChIKeyFPCCKUGOYGJXCF-UHFFFAOYSA-N
XLogP-1.12
TPSA100.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136923023
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 55218660
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrophenyl]methanamine
CID 59036764
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909297

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine (CID 134354662) is 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine is NCCN1CCN(Cc2ccc([N+](=O)[O-])c3c2=NCN=3)CC1.
What is the InChIKey of 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine?
The InChIKey is FPCCKUGOYGJXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c15-3-4-18-5-7-19(8-6-18)9-11-1-2-12(20(21)22)14-13(11)16-10-17-14/h1-2H,3-10,15H2.
What are the key properties of 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine?
2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine has a molecular weight of 304.35 g/mol, XLogP of -1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 134354662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).